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Compound Detail

CHEMBL3359200

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COC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2CCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359200
Phase Preclinical
Structure Type MOL
InChI Key AEYFPXLRNOQPNR-NSHDSACASA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
2.03
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClFN2O5S
MW 418.87
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.29

Activity Summary

IC50 4 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.32 8.32 4.8 1
Caspase-7
CHEMBL3468
 IC50 7.25 7.25 55.7 1
Caspase-1
CHEMBL4801
 IC50 5.59 5.59 2590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 4.8 nM 8.32 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 IC50 = 55.7 nM 7.25 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-1 IC50 = 2590.0 nM 5.59 Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed a... 25358116

Literature References

PubMed DOI Target Context # Activities
25358116 10.1021/jm500718e Caspase-1 1
25358116 10.1021/jm500718e Caspase-3 1
25358116 10.1021/jm500718e Caspase-6 1
25358116 10.1021/jm500718e Caspase-7 1

Data from ChEMBL 36 via Core Engine