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Compound Detail

CHEMBL4648023

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CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648023
Phase Preclinical
Structure Type MOL
InChI Key NAIMZTYKMAZTPB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.8
MW (Da)
6.13
ALogP
5
HBA
2
HBD
67.4
PSA (Ų)
0.23
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 C22H19Cl3N2O3S
MW 497.83
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daoy
CHEMBL612519
 IC50 6.05 6.05 900.0 1
A-375
CHEMBL613859
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daoy IC50 = 900.0 nM 6.05 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 32435392
A-375 IC50 = 12000.0 nM 4.92 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 7
32435392 10.1021/acsmedchemlett.9b00639 A-375 1
32435392 10.1021/acsmedchemlett.9b00639 Daoy 1
32435392 10.1021/acsmedchemlett.9b00639 MCF-10A 1

Data from ChEMBL 36 via Core Engine