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Compound Detail

CHEMBL512029

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CN(c1ccc(O)cc1)c1nc(Cl)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512029
Phase Preclinical
Structure Type MOL
InChI Key AUIIPISVOIPEAT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.7
MW (Da)
3.76
ALogP
4
HBA
1
HBD
49.2
PSA (Ų)
0.73
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 C15H12ClN3O
MW 285.73
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.70

Activity Summary

EC50 3 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.34 7.205 46.0 2
HCT-116
CHEMBL394
 EC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 46.0 nM 7.34 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 85.0 nM 7.07 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
HCT-116 EC50 = 120.0 nM 6.92 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