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

CHEMBL2381344

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[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381344
Phase Preclinical
Structure Type MOL
InChI Key RBQBJJBLAZNQJZ-STQMWFEESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
-0.24
ALogP
7
HBA
2
HBD
124.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O7S
MW 412.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 6.99 6.99 103.0 1
Caspase-3
CHEMBL2334
 IC50 6.97 6.97 106.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 103.0 nM 6.99 Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to ... 23656488
Caspase-3 IC50 = 106.0 nM 6.97 Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to ... 23656488

Literature References

PubMed DOI Target Context # Activities
23656488 10.1021/jm400257a Caspase-7 1
23656488 10.1021/jm400257a Caspase-6 1
23656488 10.1021/jm400257a Caspase-3 1
23656488 10.1021/jm400257a Caspase-1 1

Data from ChEMBL 36 via Core Engine