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Compound Detail

CHEMBL492936

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492936
Phase Preclinical
Structure Type MOL
InChI Key KZWLTMGYYYAWSP-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
1.80
ALogP
7
HBA
0
HBD
102.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31FN2O7S
MW 486.56
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.03 5.03 9430.0 1
Caspase-7
CHEMBL3468
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 9430.0 nM 5.03 Inhibition of human recombinant caspase 3 19299147
Caspase-7 IC50 = 19400.0 nM 4.71 Inhibition of human recombinant caspase 7 19299147

Literature References

PubMed DOI Target Context # Activities
19299147 10.1016/j.bmc.2009.02.048 Caspase-3 1
19299147 10.1016/j.bmc.2009.02.048 Caspase-7 1

Data from ChEMBL 36 via Core Engine