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Compound Detail

CHEMBL5189423

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C#Cc1nc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189423
Phase Preclinical
Structure Type MOL
InChI Key XWHYWEHRTWXUFV-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
4.98
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19Cl2N3OS
MW 456.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MEF
CHEMBL614342
 IC50 8.0 8.0 10.0 1
NCI-H522
CHEMBL614387
 IC50 7.77 6.435 17.0 2
HT-1080
CHEMBL614580
 IC50 7.72 7.72 19.0 1
MDA-MB-231
CHEMBL400
 IC50 7.68 7.68 21.0 1
WI-38
CHEMBL614391
 IC50 7.66 7.66 22.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.08 7.08 84.0 1
HeLa
CHEMBL399
 IC50 6.62 6.62 242.0 1
U2OS
CHEMBL615023
 IC50 6.43 6.43 367.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MEF IC50 = 10.0 nM 8.0 Cytotoxicity against mouse MEF cells assessed as reduction in cell viability inc... 35984756
NCI-H522 IC50 = 17.0 nM 7.77 Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit... 35984756
HT-1080 IC50 = 19.0 nM 7.72 Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... 35984756
MDA-MB-231 IC50 = 21.0 nM 7.68 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 35984756
WI-38 IC50 = 22.0 nM 7.66 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability i... 35984756
MDA-MB-468 IC50 = 84.0 nM 7.08 Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... 35984756
HeLa IC50 = 242.0 nM 6.62 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 35984756
U2OS IC50 = 367.0 nM 6.43 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 35984756
NCI-H522 IC50 = 7894.0 nM 5.1 Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit... 35984756

Literature References

PubMed DOI Target Context # Activities
35984756 10.1021/acs.jmedchem.2c00909 NCI-H522 4
35984756 10.1021/acs.jmedchem.2c00909 HCT-116 1
35984756 10.1021/acs.jmedchem.2c00909 Phospholipid hydroperoxide glutathione peroxidase GPX4 1
35984756 10.1021/acs.jmedchem.2c00909 Unchecked 1
35984756 10.1021/acs.jmedchem.2c00909 HT-1080 1
35984756 10.1021/acs.jmedchem.2c00909 MDA-MB-468 1
35984756 10.1021/acs.jmedchem.2c00909 MDA-MB-231 1
35984756 10.1021/acs.jmedchem.2c00909 HeLa 1
35984756 10.1021/acs.jmedchem.2c00909 U2OS 1
35984756 10.1021/acs.jmedchem.2c00909 WI-38 1
35984756 10.1021/acs.jmedchem.2c00909 MEF 1

Data from ChEMBL 36 via Core Engine