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Compound Detail

CHEMBL5208731

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COCCOc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208731
Phase Preclinical
Structure Type MOL
InChI Key BVFFKCQYIJRGIO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
5.67
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2O3
MW 410.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.13 5.13 7480.0 1
LoVo
CHEMBL614721
 IC50 4.83 4.83 14710.0 1
RKO
CHEMBL614879
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 7480.0 nM 5.13 Antitumor activity against human HT-29 cells assessed as inhibition of cell prol... 35777102
LoVo IC50 = 14710.0 nM 4.83 Antitumor activity against human LoVo cells assessed as inhibition of cell proli... 35777102
RKO IC50 = 15400.0 nM 4.81 Antitumor activity against human RKO cells assessed as inhibition of cell prolif... 35777102

Literature References

PubMed DOI Target Context # Activities
35777102 10.1016/j.ejmech.2022.114560 Cytochrome c oxidase subunit 2 3
35777102 10.1016/j.ejmech.2022.114560 DNA topoisomerase 1 2
35777102 10.1016/j.ejmech.2022.114560 HT-29 1
35777102 10.1016/j.ejmech.2022.114560 RKO 1
35777102 10.1016/j.ejmech.2022.114560 LoVo 1
35777102 10.1016/j.ejmech.2022.114560 HCT-116 1
35777102 10.1016/j.ejmech.2022.114560 SW480 1

Data from ChEMBL 36 via Core Engine