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Compound Detail

CHEMBL221997

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CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221997
Phase Preclinical
Structure Type MOL
InChI Key XXIREWVZTCHLRV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.55
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O2
MW 397.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

EC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 5.6 5.6 2520.0 1
NCI-H1299
CHEMBL612255
 EC50 5.45 5.45 3560.0 1
DLD-1
CHEMBL614285
 EC50 5.32 5.32 4790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 2520.0 nM 5.6 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 15566300
NCI-H1299 EC50 = 3560.0 nM 5.45 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 15566300
DLD-1 EC50 = 4790.0 nM 5.32 Induction of apoptosis in human DLD1 cells assessed as caspase activation after ... 15566300

Literature References

PubMed DOI Target Context # Activities
15566300 10.1021/jm049640t T47D 3
15566300 10.1021/jm049640t DLD-1 3
15566300 10.1021/jm049640t NCI-H1299 1
17658263 10.1016/j.bmc.2007.06.051 HL-60 1

Data from ChEMBL 36 via Core Engine