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Compound Detail

CHEMBL466422

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC(O)CF)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466422
Phase Preclinical
Structure Type MOL
InChI Key DPMMEOUVESBMSC-ZENAZSQFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
1.92
ALogP
7
HBA
1
HBD
113.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27FN2O7S
MW 506.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.3 8.3 5.0 1
Caspase-3
CHEMBL2334
 IC50 6.84 6.84 145.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 5.0 nM 8.3 Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fl... 19445513
Caspase-3 IC50 = 145.0 nM 6.84 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513

Literature References

PubMed DOI Target Context # Activities
19445513 10.1021/jm8015014 Caspase-1 1
19445513 10.1021/jm8015014 Caspase-3 1
19445513 10.1021/jm8015014 Caspase-6 1
19445513 10.1021/jm8015014 Caspase-7 1

Data from ChEMBL 36 via Core Engine