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Compound Detail

CHEMBL401119

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CCn1ccc2c3c(ccc21)C(c1cc(Br)c(OC)c(OC)c1)C(C#N)=C(N)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401119
Phase Preclinical
Structure Type MOL
InChI Key LKYNOWDQWJLYCD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.3
MW (Da)
4.66
ALogP
6
HBA
1
HBD
82.4
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 C22H20BrN3O3
MW 454.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

EC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 7.6 7.6 25.0 1
T47D
CHEMBL614361
 EC50 7.41 7.41 39.0 1
HCT-116
CHEMBL394
 EC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 25.0 nM 7.6 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
T47D EC50 = 39.0 nM 7.41 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 18197614
HCT-116 EC50 = 44.0 nM 7.36 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 1
18197614 10.1021/jm7010657 HCT-116 1
18197614 10.1021/jm7010657 SNU-398 1

Data from ChEMBL 36 via Core Engine