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Compound Detail

CHEMBL457612

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CCOc1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457612
Phase Preclinical
Structure Type MOL
InChI Key YMVUPHSSHKJBOE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
4.45
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.67
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 C17H16ClN3O
MW 313.79
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

EC50 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 8.3 8.3 5.0 1
T47D
CHEMBL614361
 EC50 8.3 8.3 5.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 5.0 nM 8.3 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
HCT-116 EC50 = 5.0 nM 8.3 Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation af... 18651728
T47D EC50 = 5.0 nM 8.3 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -

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