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Compound Detail

CHEMBL456592

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O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cc(F)cc(F)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456592
Phase Preclinical
Structure Type MOL
InChI Key RQGSUKJUZMHSJH-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
4.07
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F3N2O5S
MW 530.52
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.32

Activity Summary

EC50 2 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 EC50 7.78 7.78 16.8 1
Caspase-7
CHEMBL3468
 EC50 7.78 7.78 16.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 EC50 = 16.8 nM 7.78 Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... 19049429
Caspase-7 EC50 = 16.8 nM 7.78 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429

Literature References

PubMed DOI Target Context # Activities
19049429 10.1021/jm801107u Caspase-3 1
19049429 10.1021/jm801107u Caspase-7 1
19049429 10.1021/jm801107u Caspase-1 1
19049429 10.1021/jm801107u Caspase-6 1
19049429 10.1021/jm801107u Caspase-8 1

Data from ChEMBL 36 via Core Engine