Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4445126

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445126
Phase Preclinical
Structure Type MOL
InChI Key HLEDFKSXNZBWLC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.53
ALogP
6
HBA
1
HBD
92.8
PSA (Ų)
0.45
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 C22H20N2O5S
MW 424.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.13 8.13 7.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7.4 nM 8.13 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