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Compound Detail

CHEMBL500814

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COc1ccc(N(C)c2nc(Cl)nc3ccccc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500814
Phase Preclinical
Structure Type MOL
InChI Key WNVZXGOITGYARK-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
3.45
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.69
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 C15H13ClN4O
MW 300.75
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.45

Activity Summary

EC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.22 7.995 6.0 2
HCT-116
CHEMBL394
 EC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 6.0 nM 8.22 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 17.0 nM 7.77 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
HCT-116 EC50 = 29.0 nM 7.54 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 2
18651728 10.1021/jm8003653 HCT-116 2

Data from ChEMBL 36 via Core Engine