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Compound Detail

CHEMBL2381345

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

Basic Information

ChEMBL ID CHEMBL2381345
Phase Preclinical
Structure Type MOL
InChI Key APKUVGMUIXJJAR-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 -1.02

Activity Summary

IC50 2 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.63 7.63 23.3 1
Caspase-7
CHEMBL3468
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 23.3 nM 7.63 Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to ... 23656488
Caspase-7 IC50 = 27.0 nM 7.57 Inhibition of human recombinant caspase-7 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