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Compound Detail

CHEMBL1795672

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COc1cc2c(-c3cc(-c4ccc(F)c(F)c4)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795672
Phase Preclinical
Structure Type MOL
InChI Key BWMONRKEXPZWDW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
4.65
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.47
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 C23H18F2N4O3
MW 436.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.3 6.3 500.0 1
HT-29
CHEMBL384
 IC50 5.74 5.74 1830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 500.0 nM 6.3 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 21514012
HT-29 IC50 = 1830.0 nM 5.74 Cytotoxicity against human HT-29 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