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Compound Detail

CHEMBL223428

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CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223428
Phase Preclinical
Structure Type MOL
InChI Key RDBXIDLLEAMBBP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.87
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3N3O2
MW 375.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

EC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.35 6.35 450.0 1
DLD-1
CHEMBL614285
 EC50 6.34 6.34 457.0 1
NCI-H1299
CHEMBL612255
 EC50 5.94 5.94 1140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 450.0 nM 6.35 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 15566300
DLD-1 EC50 = 457.0 nM 6.34 Induction of apoptosis in human DLD1 cells assessed as caspase activation after ... 15566300
NCI-H1299 EC50 = 1140.0 nM 5.94 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 15566300

Literature References

PubMed DOI Target Context # Activities
15566300 10.1021/jm049640t T47D 1
15566300 10.1021/jm049640t NCI-H1299 1
15566300 10.1021/jm049640t DLD-1 1
17658263 10.1016/j.bmc.2007.06.051 HL-60 1

Data from ChEMBL 36 via Core Engine