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Compound Detail

CHEMBL2152132

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CNC(=O)c1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)cnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152132
Phase Preclinical
Structure Type MOL
InChI Key YETISTKVYMZRKN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

341.8
MW (Da)
0.39
ALogP
6
HBA
3
HBD
141.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12ClN5O3S
MW 341.78
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.58 7.58 26.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.01 7.01 97.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.2 6.2 638.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.15 6.15 701.0 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 gamma isoform IC50 = 26.0 nM 7.58 Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP c... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 97.0 nM 7.01 Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 638.0 nM 6.2 Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 701.0 nM 6.15 Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assess... 22548342

Literature References

PubMed DOI Target Context # Activities
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22548342 10.1021/jm300403a MDCK 1

Data from ChEMBL 36 via Core Engine