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Compound Detail

CHEMBL403989

TG100-801
🧪 Phase II
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🧪 Phase II
Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403989
Name TG100-801
Phase Phase II
Structure Type MOL
InChI Key JMGXJHWTVBGOKG-UHFFFAOYSA-N

Known Names

Tg100-801
16
Targets
16
Activities
1
Assay Types
20
PK Parameters
20
Publications
1
Known Names
3
Indications
7
Mechanisms

Molecular Properties

580.1
MW (Da)
7.09
ALogP
8
HBA
1
HBD
89.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C33H30ClN5O3
MW 580.09
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.17

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
SRC inhibitor INHIBITOR SRC ✓ ✓
Ephrin type-B receptor 4 inhibitor INHIBITOR Ephrin type-B receptor 4 ✓ ✓
Fibroblast growth factor receptor 1 inhibitor INHIBITOR Fibroblast growth factor receptor 1 ✓ ✓
Fibroblast growth factor receptor 2 inhibitor INHIBITOR Fibroblast growth factor receptor 2 ✓ ✓
Platelet-derived growth factor receptor beta inhibitor INHIBITOR Platelet-derived growth factor receptor beta ✓ ✓
Vascular endothelial growth factor receptor 1 inhibitor INHIBITOR Vascular endothelial growth factor receptor 1 ✓ ✓
Vascular endothelial growth factor receptor 2 inhibitor INHIBITOR Vascular endothelial growth factor receptor 2 ✓ ✓

Indications

Choroidal Neovascularization Macular Degeneration Diabetic Retinopathy

Activity Summary

Kd 16 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Breakpoint cluster region protein
CHEMBL5146
 Kd 7.19 7.19 65.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 6.96 6.96 109.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 6.72 6.72 192.0 1
Activin receptor type-2B
CHEMBL5466
 Kd 6.38 6.38 419.0 1
TGF-beta receptor type-2
CHEMBL4267
 Kd 6.15 6.15 703.0 1
Ephrin type-B receptor 4
CHEMBL5147
 Kd 6.15 6.15 711.0 1
Cyclin-G-associated kinase
CHEMBL4355
 Kd 6.08 6.08 824.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Kd 5.99 5.99 1028.0 1
Tyrosine-protein kinase ABL2
CHEMBL4014
 Kd 5.99 5.99 1034.0 1
Ephrin type-A receptor 2
CHEMBL2068
 Kd 5.92 5.92 1188.0 1
Ephrin type-B receptor 2
CHEMBL3290
 Kd 5.89 5.89 1296.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 5.83 5.83 1466.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 Kd 5.76 5.76 1725.0 1
Ephrin type-A receptor 4
CHEMBL3988
 Kd 5.71 5.71 1930.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 Kd 5.35 5.35 4435.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 Kd 4.97 4.97 10707.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 63000.0 ng.hr.mL-1 Mus musculus
AUC 430000.0 ng.hr.mL-1 Mus musculus
AUC 55000.0 ng.hr.mL-1 Mus musculus
AUC 35000.0 ng.hr.mL-1 Mus musculus
AUC 540000.0 ng.hr.mL-1 Mus musculus
AUC 670000.0 ng.hr.mL-1 Mus musculus
Cmax 5300.0 nM Mus musculus
Cmax 27000.0 nM Mus musculus
Cmax 3700.0 nM Mus musculus
Cmax 2400.0 nM Mus musculus
Cmax 29000.0 nM Mus musculus
Cmax 33000.0 nM Mus musculus
Cmax 5.0 nM Mus musculus
Tmax 24.0 hr Mus musculus
Tmax 24.0 hr Mus musculus
Tmax 24.0 hr Mus musculus
Tmax 24.0 hr Mus musculus
Tmax 24.0 hr Mus musculus
Tmax 7.0 hr Mus musculus
Tmax 24.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Breakpoint cluster region protein Kd = 65.0 nM 7.19 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Platelet-derived growth factor receptor beta Kd = 109.0 nM 6.96 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Receptor-interacting serine/threonine-protein kinase 2 Kd = 192.0 nM 6.72 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Activin receptor type-2B Kd = 419.0 nM 6.38 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ephrin type-B receptor 4 Kd = 711.0 nM 6.15 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
TGF-beta receptor type-2 Kd = 703.0 nM 6.15 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Cyclin-G-associated kinase Kd = 824.0 nM 6.08 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase ABL2 Kd = 1034.0 nM 5.99 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Proto-oncogene tyrosine-protein kinase receptor Ret Kd = 1028.0 nM 5.99 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ephrin type-A receptor 2 Kd = 1188.0 nM 5.92 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ephrin type-B receptor 2 Kd = 1296.0 nM 5.89 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Lck Kd = 1466.0 nM 5.83 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Epithelial discoidin domain-containing receptor 1 Kd = 1725.0 nM 5.76 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ephrin type-A receptor 4 Kd = 1930.0 nM 5.71 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Yes Kd = 4435.0 nM 5.35 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase ABL1 Kd = 10707.0 nM 4.97 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
18311895 10.1021/jm7011276 Mus musculus 24
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 11 1
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Long-chain-fatty-acid--CoA ligase 5 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 1 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
18311895 10.1021/jm7011276 No relevant target 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
18311895 10.1021/jm7011276 Tyrosine-protein kinase Yes 1
18311895 10.1021/jm7011276 Vascular endothelial growth factor receptor 2 1
18311895 10.1021/jm7011276 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine