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Compound Detail

CHEMBL3359195

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

Basic Information

ChEMBL ID CHEMBL3359195
Phase Preclinical
Structure Type MOL
InChI Key ZQZYDAYNBPNRDV-NSHDSACASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
2.14
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.58
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 C17H20BrFN2O5S
MW 463.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 7.7 7.7 20.1 1
Caspase-3
CHEMBL2334
 IC50 7.09 7.09 81.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 20.1 nM 7.7 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 IC50 = 81.4 nM 7.09 Inhibition of human recombinant caspase 3 using Ac-DEVD-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