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Compound Detail

CHEMBL5183580

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

Basic Information

ChEMBL ID CHEMBL5183580
Phase Preclinical
Structure Type MOL
InChI Key SBKPJUNZWQSJOF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

395.9
MW (Da)
4.98
ALogP
4
HBA
3
HBD
76.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O2
MW 395.89
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 5 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.19 5.19 6410.0 1
RKO
CHEMBL614879
 IC50 5.04 5.04 9220.0 1
HT-29
CHEMBL384
 IC50 4.92 4.92 12040.0 1
LoVo
CHEMBL614721
 IC50 4.89 4.89 12920.0 1
SW480
CHEMBL612544
 IC50 4.6 4.6 25260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 6410.0 nM 5.19 Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr... 35777102
RKO IC50 = 9220.0 nM 5.04 Antitumor activity against human RKO cells assessed as inhibition of cell prolif... 35777102
HT-29 IC50 = 12040.0 nM 4.92 Antitumor activity against human HT-29 cells assessed as inhibition of cell prol... 35777102
LoVo IC50 = 12920.0 nM 4.89 Antitumor activity against human LoVo cells assessed as inhibition of cell proli... 35777102
SW480 IC50 = 25260.0 nM 4.6 Antitumor activity against human SW480 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 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