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Compound Detail

CHEMBL1922095

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

Basic Information

ChEMBL ID CHEMBL1922095
Phase Preclinical
Structure Type MOL
InChI Key LKRMPKDNVLEEJI-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
1.29
ALogP
11
HBA
2
HBD
133.8
PSA (Ų)
0.51
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N8O3S
MW 512.64
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 8.77
Ki 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.77 8.77 1.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.3 8.3 5.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 7.85 7.85 14.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.6 7.6 25.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.35 7.35 45.0 1
PC-3
CHEMBL390
 IC50 6.94 6.94 116.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.79 6.79 161.0 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 IC50 = 1.7 nM 8.77 Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.0 nM 8.3 Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinosit... 21981714
Serine/threonine-protein kinase mTOR Ki = 14.0 nM 7.85 Inhibition of human recombinant mTOR expressed in insect cells assessed as phosp... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 25.0 nM 7.6 Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 45.0 nM 7.35 Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositi... 21981714
PC-3 IC50 = 116.0 nM 6.94 Antiproliferative activity against human PC3 cells after overnight incubation by... 21981714
NON-PROTEIN TARGET IC50 = 161.0 nM 6.79 Antiproliferative activity against human MCF7.1 cells expressing HER2 gene after... 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 Serine/threonine-protein kinase mTOR 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 No relevant target 1
21981714 10.1021/jm2009327 PC-3 1
21981714 10.1021/jm2009327 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine