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Compound Detail

CHEMBL4443491

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NC(=O)c1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443491
Phase Preclinical
Structure Type MOL
InChI Key VQMCDKSFWSKELS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
1.84
ALogP
5
HBA
2
HBD
109.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O4S
MW 409.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.45 7.45 35.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35.4 nM 7.45 Antiproliferative activity against human Mino cells measured after 72 hrs by Cel... 31125896

Literature References

PubMed DOI Target Context # Activities
31125896 10.1016/j.ejmech.2019.05.035 Unchecked 1

Data from ChEMBL 36 via Core Engine