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Compound Detail

CHEMBL2152131

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

Basic Information

ChEMBL ID CHEMBL2152131
Phase Preclinical
Structure Type MOL
InChI Key KIHHGWSXCNXSLK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
0.65
ALogP
6
HBA
3
HBD
127.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClN5O3S
MW 355.81
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.70

Activity Summary

IC50 4 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.77 7.77 17.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.85 6.85 142.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.97 5.97 1073.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.81 5.81 1563.0 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 = 17.0 nM 7.77 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 = 142.0 nM 6.85 Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1073.0 nM 5.97 Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1563.0 nM 5.81 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