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Compound Detail

CHEMBL450582

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Cc1nc(N(C)c2ccc(OC(F)F)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450582
Phase Preclinical
Structure Type MOL
InChI Key GRXFCMYNVMQAGT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
4.31
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.72
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 C17H15F2N3O
MW 315.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.60

Activity Summary

EC50 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.1 8.075 8.0 2
SNU-398
CHEMBL614454
 EC50 8.0 8.0 10.0 1
HCT-116
CHEMBL394
 EC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 8.0 nM 8.1 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 9.0 nM 8.05 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
SNU-398 EC50 = 10.0 nM 8.0 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
HCT-116 EC50 = 11.0 nM 7.96 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653

Literature References

PubMed DOI Target Context # Activities
19296653 10.1021/jm801315b T47D 1
19296653 10.1021/jm801315b HCT-116 1
19296653 10.1021/jm801315b SNU-398 1

Data from ChEMBL 36 via Core Engine