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Compound Detail

CHEMBL254653

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254653
Phase Preclinical
Structure Type MOL
InChI Key OFFMORUYNAIENL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.13
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O4
MW 375.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.48

Activity Summary

EC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 7.92 7.92 12.0 1
HCT-116
CHEMBL394
 EC50 7.82 7.82 15.0 1
T47D
CHEMBL614361
 EC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 12.0 nM 7.92 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
HCT-116 EC50 = 15.0 nM 7.82 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 18197614
T47D EC50 = 17.0 nM 7.77 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 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