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Compound Detail

CHEMBL3359202

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CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359202
Phase Preclinical
Structure Type MOL
InChI Key DOVOIZGMETXBAW-LBPRGKRZSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
1.95
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.66
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 C18H23FN2O5S
MW 398.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.54 8.54 2.9 1
Caspase-7
CHEMBL3468
 IC50 8.01 8.01 9.7 1
Caspase-1
CHEMBL4801
 IC50 5.0 5.0 9970.0 1
Caspase-6
CHEMBL3308
 IC50 4.1 4.1 78900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 2.9 nM 8.54 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 IC50 = 9.7 nM 8.01 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-1 IC50 = 9970.0 nM 5.0 Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed a... 25358116
Caspase-6 IC50 = 78900.0 nM 4.1 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