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

CHEMBL197237

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
O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197237
Phase Preclinical
Structure Type MOL
InChI Key QKPDRLZDNXVLDS-LBPRGKRZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
1.45
ALogP
6
HBA
1
HBD
105.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O5S
MW 387.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 3 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.69 7.69 20.4 2
Caspase-7
CHEMBL3468
 IC50 6.85 6.85 142.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 20.4 nM 7.69 Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate 16302804
Caspase-3 IC50 = 20.42 nM 7.69 Inhibition of caspase3 22503362
Caspase-7 IC50 = 142.3 nM 6.85 Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate 16302804

Literature References

PubMed DOI Target Context # Activities
16302804 10.1021/jm0506625 Caspase-1 1
16302804 10.1021/jm0506625 Caspase-3 1
16302804 10.1021/jm0506625 Caspase-6 1
16302804 10.1021/jm0506625 Caspase-7 1
16302804 10.1021/jm0506625 Caspase-8 1
22503362 10.1016/j.bmc.2012.03.041 Caspase-3 1

Data from ChEMBL 36 via Core Engine