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Compound Detail

CHEMBL4782337

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Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3ccccc3)c(=O)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782337
Phase Preclinical
Structure Type MOL
InChI Key PIVREMBQLLCOLN-HNNXBMFYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.11
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N6O
MW 396.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.44 8.44 3.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.29 6.29 515.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.94 5.94 1156.0 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 delta isoform IC50 = 3.6 nM 8.44 Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 515.0 nM 6.29 Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphoryla... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1156.0 nM 5.94 Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosp... 33297683

Literature References

PubMed DOI Target Context # Activities
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 3
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
33297683 10.1021/acs.jmedchem.0c01264 ADMET 3
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine