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Compound Detail

CHEMBL5187387

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C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187387
Phase Preclinical
Structure Type MOL
InChI Key VGSSLTPCGYPSOR-JTQLQIEISA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
3.07
ALogP
9
HBA
3
HBD
144.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN9
MW 405.85
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.7 8.7 2.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.39 7.39 41.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.56 6.56 275.0 1
HepG2
CHEMBL395
 IC50 6.28 6.28 530.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.96 5.96 1090.0 1
Bel-7402
CHEMBL614279
 IC50 5.87 5.87 1360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1... 35191698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence ... 37606563
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.0 nM 8.7 Inhibition of PI3Kdelta (unknown origin) 38754045
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 41.0 nM 7.39 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 ... 35191698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 275.0 nM 6.56 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1... 35191698
HepG2 IC50 = 530.0 nM 6.28 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35191698
Hep 3B2 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 35191698
Bel-7402 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human Bel-7402 cells assessed as inhibition o... 35191698

Literature References

PubMed DOI Target Context # Activities
35191698 10.1021/acs.jmedchem.1c01520 Bel-7402 26
35191698 10.1021/acs.jmedchem.1c01520 HepG2 6
35191698 10.1021/acs.jmedchem.1c01520 Unchecked 3
35191698 10.1021/acs.jmedchem.1c01520 L02 3
37606563 10.1021/acs.jmedchem.3c00508 Unchecked 3
35191698 10.1021/acs.jmedchem.1c01520 Hep 3B2 2
35191698 10.1021/acs.jmedchem.1c01520 ADMET 1
35191698 10.1021/acs.jmedchem.1c01520 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
35191698 10.1021/acs.jmedchem.1c01520 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
35191698 10.1021/acs.jmedchem.1c01520 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
35191698 10.1021/acs.jmedchem.1c01520 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
37606563 10.1021/acs.jmedchem.3c00508 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38754045 10.1021/acs.jmedchem.4c00788 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine