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Compound Detail

CHEMBL1922093

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Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1922093
Phase Preclinical
Structure Type MOL
InChI Key QAXRQZQJYVJBCH-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
0.51
ALogP
11
HBA
2
HBD
133.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N8O3S
MW 484.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.43

Activity Summary

IC50 5 meas. best 8.25
Ki 1 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.55 8.55 2.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.25 8.25 5.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.0 8.0 10.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.72 7.72 19.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 6.54 288.0 1
PC-3
CHEMBL390
 IC50 6.34 6.34 457.0 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 alpha isoform Ki = 2.8 nM 8.55 Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.6 nM 8.25 Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 10.0 nM 8.0 Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 19.0 nM 7.72 Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositi... 21981714
NON-PROTEIN TARGET IC50 = 288.0 nM 6.54 Antiproliferative activity against human MCF7.1 cells expressing HER2 gene after... 21981714
PC-3 IC50 = 457.0 nM 6.34 Antiproliferative activity against human PC3 cells after overnight incubation by... 21981714

Literature References

PubMed DOI Target Context # Activities
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
21981714 10.1021/jm2009327 PC-3 1
21981714 10.1021/jm2009327 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine