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Compound Detail

CHEMBL200220

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CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200220
Phase Preclinical
Structure Type MOL
InChI Key ZJPAUGHACIPCFI-FQEVSTJZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
4.37
ALogP
6
HBA
0
HBD
84.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O5S2
MW 522.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.34

Activity Summary

IC50 3 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.91 7.91 12.3 2
Caspase-7
CHEMBL3468
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 12.4 nM 7.91 Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate 16302804
Caspase-3 IC50 = 12.3 nM 7.91 Inhibition of caspase3 22503362
Caspase-7 IC50 = 41.0 nM 7.39 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