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Compound Detail

CHEMBL3958826

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COc1ccc(N(C)c2nc(N(C)c3ccc(OC)cc3)c3c(Cl)cccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3958826
Phase Preclinical
Structure Type MOL
InChI Key OILIFRPFUIZYLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
5.84
ALogP
6
HBA
0
HBD
50.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN4O2
MW 434.93
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

EC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.37 6.37 427.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 427.0 nM 6.37 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -

Data from ChEMBL 36 via Core Engine