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Compound Detail

CHEMBL5198879

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Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198879
Phase Preclinical
Structure Type MOL
InChI Key WBARAURKSZYHJM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
4.74
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O2
MW 379.85
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.76 4.76 17460.0 1
LoVo
CHEMBL614721
 IC50 4.64 4.64 22770.0 1
HT-29
CHEMBL384
 IC50 4.58 4.58 26090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 17460.0 nM 4.76 Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr... 35777102
LoVo IC50 = 22770.0 nM 4.64 Antitumor activity against human LoVo cells assessed as inhibition of cell proli... 35777102
HT-29 IC50 = 26090.0 nM 4.58 Antitumor activity against human HT-29 cells assessed as inhibition of cell prol... 35777102

Literature References

PubMed DOI Target Context # Activities
35777102 10.1016/j.ejmech.2022.114560 Cytochrome c oxidase subunit 2 2
35777102 10.1016/j.ejmech.2022.114560 DNA topoisomerase 1 1
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