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Compound Detail

CHEMBL1911012

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CN(C)C(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911012
Phase Preclinical
Structure Type MOL
InChI Key WGLPCEZSPQKUHG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
1.52
ALogP
10
HBA
0
HBD
101.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F2N8O3
MW 488.50
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.62 6.38 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
NON-PROTEIN TARGET IC50 = 730.0 nM 6.14 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 21882832

Literature References

PubMed DOI Target Context # Activities
21882832 10.1021/jm200688y NON-PROTEIN TARGET 2
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21882832 10.1021/jm200688y Unchecked 1

Data from ChEMBL 36 via Core Engine