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Compound Detail

CHEMBL442844

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Cc1nc(N(C)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442844
Phase Preclinical
Structure Type MOL
InChI Key DIHCMDVTRMTNEH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
3.61
ALogP
5
HBA
0
HBD
72.2
PSA (Ų)
0.54
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 C16H14N4O2
MW 294.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.50

Activity Summary

EC50 4 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.32 6.225 474.0 2
SNU-398
CHEMBL614454
 EC50 6.21 6.21 620.0 1
HCT-116
CHEMBL394
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 474.0 nM 6.32 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
SNU-398 EC50 = 620.0 nM 6.21 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
T47D EC50 = 740.0 nM 6.13 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
HCT-116 EC50 = 1300.0 nM 5.89 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653

Literature References

PubMed DOI Target Context # Activities
19296653 10.1021/jm801315b T47D 1
19296653 10.1021/jm801315b HCT-116 1
19296653 10.1021/jm801315b SNU-398 1

Data from ChEMBL 36 via Core Engine