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Compound Detail

CHEMBL2381343

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381343
Phase Preclinical
Structure Type MOL
InChI Key OEZQRTUGLYPVGI-STQMWFEESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
0.74
ALogP
6
HBA
1
HBD
104.2
PSA (Ų)
0.63
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 C18H23FN2O6S
MW 414.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 9.02 9.02 1.0 1
Caspase-3
CHEMBL2334
 IC50 7.93 7.93 11.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 0.951 nM 9.02 Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to ... 23656488
Caspase-3 IC50 = 11.8 nM 7.93 Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to ... 23656488

Literature References

PubMed DOI Target Context # Activities
23656488 10.1021/jm400257a Caspase-7 1
23656488 10.1021/jm400257a Caspase-6 1
23656488 10.1021/jm400257a Caspase-3 1
23656488 10.1021/jm400257a Caspase-1 1

Data from ChEMBL 36 via Core Engine