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Compound Detail

CHEMBL4635710

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CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635710
Phase Preclinical
Structure Type MOL
InChI Key WNNQIKYXYUNXIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

542.8
MW (Da)
6.04
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl3N3O5S
MW 542.83
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daoy
CHEMBL612519
 IC50 5.51 5.51 3100.0 1
A-375
CHEMBL613859
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daoy IC50 = 3100.0 nM 5.51 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 32435392
A-375 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human A375 cells assessed as reduction in cel... 32435392

Literature References

PubMed DOI Target Context # Activities
32435392 10.1021/acsmedchemlett.9b00639 Zinc finger protein GLI1 2
32435392 10.1021/acsmedchemlett.9b00639 A-375 1
32435392 10.1021/acsmedchemlett.9b00639 Daoy 1

Data from ChEMBL 36 via Core Engine