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Compound Detail

CHEMBL3359203

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

Basic Information

ChEMBL ID CHEMBL3359203
Phase Preclinical
Structure Type MOL
InChI Key ACIRQJGPTIFUPJ-NSHDSACASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
1.51
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.65
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 C17H20F2N2O5S
MW 402.42
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 4 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 7.41 7.41 39.3 1
Caspase-3
CHEMBL2334
 IC50 7.39 7.39 41.0 1
Caspase-1
CHEMBL4801
 IC50 5.13 5.13 7430.0 1
Caspase-6
CHEMBL3308
 IC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 39.3 nM 7.41 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 IC50 = 41.0 nM 7.39 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-1 IC50 = 7430.0 nM 5.13 Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed a... 25358116
Caspase-6 IC50 = 12900.0 nM 4.89 Inhibition of human recombinant caspase 6 using Ac-VEID-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