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Compound Detail

CHEMBL4101902

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Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101902
Phase Preclinical
Structure Type MOL
InChI Key YPTMZNNBDPEMOK-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.84
ALogP
7
HBA
2
HBD
125.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20FN7O
MW 429.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 12 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.1 9.075 0.8 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.1 8.01 0.8 2
JeKo-1
CHEMBL4296445
 IC50 6.92 6.92 120.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.85 6.85 140.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.48 6.48 330.0 1
Casein kinase I isoform gamma-3
CHEMBL5084
 IC50 6.34 6.34 460.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.22 6.22 600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.8 5.8 1584.9 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.4 5.4 3981.1 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 4.7 4.7 19952.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
F 41.0 % Rattus norvegicus
Fu 0.2 - Homo sapiens
T1/2 3.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.7943 nM 9.1 Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P... 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.8 nM 9.1 Inhibition of PI3Kdelta (unknown origin) 30582813
PI3-kinase p110-delta/p85-alpha IC50 = 0.9 nM 9.05 Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P... 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 120.0 nM 6.92 Inhibition of PI3Kdelta-mediated AKT phosphorylation at ser473 residue in human ... 28017532
JeKo-1 IC50 = 120.0 nM 6.92 Cytotoxicity against human JeKo1 cells 30582813
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 140.0 nM 6.85 Inhibition of full length GST-tagged recombinant human DYRK1A expressed in bacul... 28017532
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 330.0 nM 6.48 Inhibition of full length GST-tagged recombinant human DYRK1B expressed in bacul... 28017532
Casein kinase I isoform gamma-3 IC50 = 460.0 nM 6.34 Inhibition of full length GST-tagged recombinant human CSNK1G3 expressed in bacu... 28017532
5-hydroxytryptamine receptor 1A IC50 = 600.0 nM 6.22 Inhibition of 5HT1A receptor (unknown origin) 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1584.89 nM 5.8 Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) usi... 28017532
PI3-kinase p110-alpha/p85-alpha IC50 = 3981.07 nM 5.4 Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-P... 28017532
PI3K p110 beta/p85 alpha IC50 = 19952.62 nM 4.7 Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PI... 28017532

Literature References

PubMed DOI Target Context # Activities
28017532 10.1016/j.bmcl.2016.11.004 Unchecked 7
28017532 10.1016/j.bmcl.2016.11.004 Rattus norvegicus 4
30582813 10.1021/acs.jmedchem.8b01298 Unchecked 3
28017532 10.1016/j.bmcl.2016.11.004 ADMET 3
28017532 10.1016/j.bmcl.2016.11.004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
28017532 10.1016/j.bmcl.2016.11.004 PI3-kinase p110-delta/p85-alpha 2
28017532 10.1016/j.bmcl.2016.11.004 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
28017532 10.1016/j.bmcl.2016.11.004 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
28017532 10.1016/j.bmcl.2016.11.004 Casein kinase I isoform gamma-3 2
28017532 10.1016/j.bmcl.2016.11.004 No relevant target 2
30582813 10.1021/acs.jmedchem.8b01298 JeKo-1 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28017532 10.1016/j.bmcl.2016.11.004 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28017532 10.1016/j.bmcl.2016.11.004 Liver 1
28017532 10.1016/j.bmcl.2016.11.004 Plasma 1
28017532 10.1016/j.bmcl.2016.11.004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28017532 10.1016/j.bmcl.2016.11.004 5-hydroxytryptamine receptor 1A 1
28017532 10.1016/j.bmcl.2016.11.004 Endothelin-converting enzyme 1 1
28017532 10.1016/j.bmcl.2016.11.004 PI3K p110 beta/p85 alpha 1
28017532 10.1016/j.bmcl.2016.11.004 PI3-kinase p110-alpha/p85-alpha 1

Data from ChEMBL 36 via Core Engine