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Compound Detail

CHEMBL230011

TG100-115
🧪 Phase II
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🧪 Phase II
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230011
Name TG100-115
Phase Phase II
Structure Type MOL
InChI Key UJIAQDJKSXQLIT-UHFFFAOYSA-N

Known Names

Tg100-115
79
Targets
120
Activities
2
Assay Types
8
PK Parameters
20
Publications
1
Known Names
1
Indications
2
Mechanisms

Molecular Properties

346.4
MW (Da)
2.33
ALogP
8
HBA
4
HBD
144.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C18H14N6O2
MW 346.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.16

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
PI3-kinase p110-gamma subunit inhibitor INHIBITOR Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform ✓ ✓
PI3-kinase p110-delta subunit inhibitor INHIBITOR Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform ✓ ✓

Indications

Myocardial Infarction

Activity Summary

Kd 106 meas. best 8.49
IC50 14 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
CHEMBL1163120
 Kd 8.49 8.49 3.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 8.28 8.28 5.3 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 8.14 8.14 7.3 1
Transient receptor potential cation channel subfamily M member 6
CHEMBL1628470
 Kd 8.1 8.1 7.9 1
Deoxycytidine kinase
CHEMBL2447
 Kd 7.92 7.92 12.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Kd 7.37 7.37 43.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 7.36 7.36 44.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 7.23 6.932 59.0 10
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 7.1 7.1 80.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.08 7.08 83.0 2
Atypical kinase COQ8A, mitochondrial
CHEMBL5550
 Kd 7.03 7.03 94.0 1
Receptor-interacting serine/threonine-protein kinase 4
CHEMBL6083
 Kd 7.01 7.01 97.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Kd 6.89 6.89 130.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 Kd 6.85 6.85 140.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 Kd 6.66 6.66 220.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.63 6.63 235.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 6.6 6.6 250.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 Kd 6.51 6.51 310.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 Kd 6.37 6.37 430.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Kd 6.36 6.36 440.0 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Kd 6.32 6.32 480.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 6.3 6.005 500.0 2
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
 Kd 6.28 6.28 530.0 1
Serine/threonine-protein kinase 16
CHEMBL3938
 Kd 6.27 6.27 540.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 6.21 6.21 620.0 1
BMP-2-inducible protein kinase
CHEMBL4522
 Kd 6.19 5.525 640.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Kd 6.17 6.17 670.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 Kd 6.16 6.16 690.0 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
 Kd 6.14 6.14 730.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 Kd 6.14 6.14 730.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Kd 6.14 6.14 720.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Kd 6.11 6.11 770.0 1
Epidermal growth factor receptor
CHEMBL203
 Kd 6.1 5.6167 800.0 12
Casein kinase I isoform alpha
CHEMBL2793
 Kd 6.08 6.08 830.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Kd 6.06 6.06 880.0 1
AP2-associated protein kinase 1
CHEMBL3830
 Kd 6.06 5.77 870.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 Kd 6.05 5.388 890.0 5
Serine/threonine-protein kinase D3
CHEMBL2595
 Kd 6.05 6.05 900.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 Kd 6.01 6.01 970.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.92 5.92 1200.0 2
Casein kinase I isoform epsilon
CHEMBL4937
 Kd 5.92 5.92 1200.0 1
Serine/threonine-protein kinase BRSK2
CHEMBL4574
 Kd 5.92 5.92 1200.0 1
Casein kinase I isoform delta
CHEMBL2828
 Kd 5.89 5.89 1300.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.89 5.89 1300.0 2
Atypical kinase COQ8B, mitochondrial
CHEMBL5753
 Kd 5.85 5.85 1400.0 1
Cyclin-G-associated kinase
CHEMBL4355
 Kd 5.85 5.85 1400.0 1
Serine/threonine-protein kinase TNNI3K
CHEMBL5260
 Kd 5.85 5.85 1400.0 1
Casein kinase II subunit alpha'
CHEMBL4070
 Kd 5.82 5.82 1500.0 1
Serine/threonine-protein kinase RIO2
CHEMBL6000
 Kd 5.82 5.82 1500.0 1
Very long-chain specific acyl-CoA dehydrogenase, mitochondrial
CHEMBL4105892
 Kd 5.77 5.77 1689.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 124.0 ng.hr.mL-1 Rattus norvegicus
AUC 1380.0 ng.hr.mL-1 Rattus norvegicus
CL 71.0 mL.min-1.kg-1 Rattus norvegicus
CL 66.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1048.07 nM Rattus norvegicus
Cmax 9614.55 nM Rattus norvegicus
T1/2 0.4 hr Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma Kd = 3.2 nM 8.49 Binding constant for PIK3C2G kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 5.3 nM 8.28 Binding constant for PIK3CG kinase domain 22037378
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta Kd = 7.3 nM 8.14 Binding constant for PIK3C2B kinase domain 22037378
Transient receptor potential cation channel subfamily M member 6 Kd = 7.9 nM 8.1 Binding constant for TRPM6 kinase domain 22037378
Deoxycytidine kinase Kd = 12.0 nM 7.92 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Dual specificity protein kinase CLK2 Kd = 43.0 nM 7.37 Binding constant for CLK2 kinase domain 22037378
Receptor-type tyrosine-protein kinase FLT3 Kd = 44.0 nM 7.36 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 59.0 nM 7.23 Binding constant for PIK3CA kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 72.0 nM 7.14 Binding constant for PIK3CA(E545K) kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Kd = 80.0 nM 7.1 Binding constant for PIK3CB kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 83.0 nM 7.08 Inhibition of PI3Kgamma (unknown origin) 30530193
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 83.0 nM 7.08 Binding constant for PIK3CA(E545A) kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 83.0 nM 7.08 Binding constant for PIK3CA(E542K) kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 83.0 nM 7.08 Inhibition of recombinant PI3Kgamma 17685602
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 86.0 nM 7.07 Binding constant for PIK3CA(Q546K) kinase domain 22037378
Atypical kinase COQ8A, mitochondrial Kd = 94.0 nM 7.03 Binding constant for ADCK3 kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 98.0 nM 7.01 Binding constant for PIK3CA(C420R) kinase domain 22037378
Receptor-interacting serine/threonine-protein kinase 4 Kd = 97.0 nM 7.01 Binding constant for RIPK4 kinase domain 22037378
Dual specificity protein kinase CLK4 Kd = 130.0 nM 6.89 Binding constant for CLK4 kinase domain 22037378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 140.0 nM 6.85 Binding constant for PIK3CA(I800L) kinase domain 22037378

Literature References

PubMed DOI Target Context # Activities
22037378 10.1038/nbt.1990 Tyrosine-protein kinase ABL1 15
22037378 10.1038/nbt.1990 Epidermal growth factor receptor 12
17685602 10.1021/jm051056c Rattus norvegicus 12
22037378 10.1038/nbt.1990 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
26254279 10.18632/oncotarget.4214 Unchecked 9
22037378 10.1038/nbt.1990 Mast/stem cell growth factor receptor Kit 8
22037378 10.1038/nbt.1990 Receptor-type tyrosine-protein kinase FLT3 7
22037378 10.1038/nbt.1990 Proto-oncogene tyrosine-protein kinase receptor Ret 4
29191878 10.1126/science.aan4368 Unchecked 4
22924688 10.1021/jm300847w Mus musculus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
22037378 10.1038/nbt.1990 Hepatocyte growth factor receptor 3
22037378 10.1038/nbt.1990 Ribosomal protein S6 kinase alpha-4 2
22924688 10.1021/jm300847w Rattus norvegicus 2
22037378 10.1038/nbt.1990 Ribosomal protein S6 kinase alpha-1 2
22037378 10.1038/nbt.1990 Leucine-rich repeat serine/threonine-protein kinase 2 2
22037378 10.1038/nbt.1990 Ribosomal protein S6 kinase alpha-6 2
22037378 10.1038/nbt.1990 Non-receptor tyrosine-protein kinase TYK2 2
22037378 10.1038/nbt.1990 Serine/threonine-protein kinase B-raf 2
22037378 10.1038/nbt.1990 Fibroblast growth factor receptor 3 2

Data from ChEMBL 36 via Core Engine