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Compound Detail

CHEMBL477815

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Cn1ccc2c3oc(=O)c(C#N)c(-c4cccc([N+](=O)[O-])c4)c3ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477815
Phase Preclinical
Structure Type MOL
InChI Key KGHLGVCATVPXDQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
3.73
ALogP
6
HBA
0
HBD
102.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11N3O4
MW 345.31
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.82

Activity Summary

EC50 3 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 8.02 8.02 9.5 1
HCT-116
CHEMBL394
 EC50 7.89 7.89 13.0 1
T47D
CHEMBL614361
 EC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 9.5 nM 8.02 Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by... 18805007
HCT-116 EC50 = 13.0 nM 7.89 Induction of apoptosis in human HCT 116 cells assessed as caspase 3 activation b... 18805007
T47D EC50 = 43.0 nM 7.37 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