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Compound Detail

CHEMBL3133251

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O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133251
Phase Preclinical
Structure Type MOL
InChI Key ODDLUJFKRBXEAV-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
2.89
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.56
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 C22H22F2N2O5S
MW 464.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.72 7.72 19.2 1
Caspase-7
CHEMBL3468
 IC50 7.38 7.38 41.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 19.2 nM 7.72 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-7 IC50 = 41.4 nM 7.38 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20249B Caspase-8 1
- 10.1039/C2MD20249B Caspase-7 1
- 10.1039/C2MD20249B Caspase-6 1
- 10.1039/C2MD20249B Caspase-3 1
- 10.1039/C2MD20249B Caspase-1 1
- 10.1039/C2MD20249B No relevant target 1

Data from ChEMBL 36 via Core Engine