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Compound Detail

CHEMBL100559

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CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100559
Phase Preclinical
Structure Type MOL
InChI Key WLZOCGMSLPOOIC-ULUNDTCASA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

547.5
MW (Da)
1.37
ALogP
8
HBA
4
HBD
160.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O8S
MW 547.51
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.50

Activity Summary

IC50 5 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 6.9 6.9 127.0 1
Caspase-3
CHEMBL2334
 IC50 6.68 6.68 207.0 1
Caspase-8
CHEMBL3776
 IC50 6.21 6.21 615.0 1
Caspase-6
CHEMBL3308
 IC50 6.0 6.0 1010.0 1
Caspase-7
CHEMBL3468
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 127.0 nM 6.9 Inhibition of Caspase-1 enzyme 12270186
Caspase-3 IC50 = 207.0 nM 6.68 Inhibition of Caspase-3 12270186
Caspase-8 IC50 = 615.0 nM 6.21 Inhibition of Caspase-8 enzyme 12270186
Caspase-6 IC50 = 1010.0 nM 6.0 Inhibition of Caspase-6 12270186
Caspase-7 IC50 = 11000.0 nM 4.96 Inhibition of Caspase-7 enzyme 12270186

Literature References

PubMed DOI Target Context # Activities
12270186 10.1016/s0960-894x(02)00630-3 Caspase-1 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-3 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-6 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-7 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-8 1

Data from ChEMBL 36 via Core Engine