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Compound Detail

CHEMBL254236

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2CO)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254236
Phase Preclinical
Structure Type MOL
InChI Key BNVXPQZDGJVZBC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.3
MW (Da)
3.59
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.62
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 C21H18BrN3O4
MW 456.30
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.68

Activity Summary

EC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 8.7 8.7 2.0 1
HCT-116
CHEMBL394
 EC50 8.52 8.52 3.0 1
T47D
CHEMBL614361
 EC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 2.0 nM 8.7 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
T47D EC50 = 3.0 nM 8.52 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 18197614
HCT-116 EC50 = 3.0 nM 8.52 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 18197614

Literature References

PubMed DOI Target Context # Activities
18197614 10.1021/jm7010657 T47D 2
18197614 10.1021/jm7010657 HCT-116 2
18197614 10.1021/jm7010657 SNU-398 2

Data from ChEMBL 36 via Core Engine