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Compound Detail

CHEMBL3359196

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COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359196
Phase Preclinical
Structure Type MOL
InChI Key LHHQIZSDNGIYTJ-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
2.53
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.42
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 C18H22BrFN2O5S
MW 477.35
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.22 8.22 6.0 1
Caspase-3
CHEMBL2334
 IC50 7.5 7.5 31.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 5.95 nM 8.22 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 IC50 = 31.5 nM 7.5 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