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Compound Detail

CHEMBL2152255

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Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152255
Phase Preclinical
Structure Type MOL
InChI Key AFVKBPLUPVLQSJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

396.8
MW (Da)
3.46
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.70
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 C16H11ClF2N4O2S
MW 396.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.05

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.22 7.22 60.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.88 5.88 1316.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.78 5.78 1663.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.58 5.58 2643.0 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 = 60.0 nM 7.22 Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP c... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1316.0 nM 5.88 Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1663.0 nM 5.78 Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2643.0 nM 5.58 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