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Compound Detail

CHEMBL458061

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CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458061
Phase Preclinical
Structure Type MOL
InChI Key WXELIIFXJNHKGQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.7
MW (Da)
3.96
ALogP
5
HBA
0
HBD
72.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClN4O2
MW 314.73
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.39

Activity Summary

EC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.11 6.085 770.0 2
HCT-116
CHEMBL394
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 770.0 nM 6.11 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
T47D EC50 = 872.0 nM 6.06 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
HCT-116 EC50 = 1400.0 nM 5.85 Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation af... 18651728

Literature References

PubMed DOI Target Context # Activities
18651728 10.1021/jm8003653 T47D 1
18651728 10.1021/jm8003653 HCT-116 1

Data from ChEMBL 36 via Core Engine