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Compound Detail

CHEMBL495768

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COc1ccc(N(C)c2ccc([N+](=O)[O-])c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495768
Phase Preclinical
Structure Type MOL
InChI Key SWECFNSQUUYHCZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
4.52
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3
MW 308.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.11

Activity Summary

EC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.62 6.62 240.0 1
HCT-116
CHEMBL394
 EC50 6.55 6.55 280.0 1
SNU-398
CHEMBL614454
 EC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 240.0 nM 6.62 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18849165
HCT-116 EC50 = 280.0 nM 6.55 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18849165
SNU-398 EC50 = 330.0 nM 6.48 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18849165

Literature References

PubMed DOI Target Context # Activities
18849165 10.1016/j.bmcl.2008.09.088 T47D 1
18849165 10.1016/j.bmcl.2008.09.088 HCT-116 1
18849165 10.1016/j.bmcl.2008.09.088 SNU-398 1

Data from ChEMBL 36 via Core Engine