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Compound Detail

CHEMBL1795839

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COc1cc2c(-c3cc(-c4ccc(F)cc4Cl)c(C#N)c(N)n3)cn(C)c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795839
Phase Preclinical
Structure Type MOL
InChI Key VEPHDUPLUFCQPG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
5.18
ALogP
7
HBA
1
HBD
95.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClFN4O3
MW 466.90
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

IC50 3 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.03 5.03 9420.0 1
HT-29
CHEMBL384
 IC50 4.94 4.94 11570.0 1
A549
CHEMBL392
 IC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 9420.0 nM 5.03 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 21514012
HT-29 IC50 = 11570.0 nM 4.94 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 21514012
A549 IC50 = 15600.0 nM 4.81 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21514012

Literature References

PubMed DOI Target Context # Activities
21514012 10.1016/j.ejmech.2011.03.055 A549 1
21514012 10.1016/j.ejmech.2011.03.055 NCI-H460 1
21514012 10.1016/j.ejmech.2011.03.055 HT-29 1
21514012 10.1016/j.ejmech.2011.03.055 SMMC-7721 1

Data from ChEMBL 36 via Core Engine