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Compound Detail

CHEMBL476982

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Cc1cncc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476982
Phase Preclinical
Structure Type MOL
InChI Key XDGOQHZAZCBETM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
3.53
ALogP
5
HBA
0
HBD
71.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13N3O2
MW 315.33
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.65

Activity Summary

EC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 7.85 7.85 14.0 1
HCT-116
CHEMBL394
 EC50 7.8 7.8 16.0 1
T47D
CHEMBL614361
 EC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 14.0 nM 7.85 Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by... 18805007
HCT-116 EC50 = 16.0 nM 7.8 Induction of apoptosis in human HCT 116 cells assessed as caspase 3 activation b... 18805007
T47D EC50 = 19.0 nM 7.72 Induction of apoptosis in human T47D cells assessed as caspase 3 activation by H... 18805007

Literature References

PubMed DOI Target Context # Activities
18805007 10.1016/j.bmcl.2008.09.011 T47D 1
18805007 10.1016/j.bmcl.2008.09.011 HCT-116 1
18805007 10.1016/j.bmcl.2008.09.011 SNU-398 1

Data from ChEMBL 36 via Core Engine