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Compound Detail

CHEMBL4637567

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CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637567
Phase Preclinical
Structure Type MOL
InChI Key KHLMRPSNOACZTQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.8
MW (Da)
5.72
ALogP
6
HBA
2
HBD
80.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl3N2O4S
MW 487.79
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 5.57 5.57 2700.0 1
Daoy
CHEMBL612519
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human A375 cells assessed as reduction in cel... 32435392
Daoy IC50 = 4300.0 nM 5.37 Antiproliferative activity against human DaOY 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