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Compound Detail

CHEMBL217220

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

Basic Information

ChEMBL ID CHEMBL217220
Phase Preclinical
Structure Type MOL
InChI Key ZDXBUNGSLQDEGV-HNNXBMFYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
1.92
ALogP
6
HBA
1
HBD
104.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O6S
MW 430.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

IC50 2 meas. best 7.49
Ki 1 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 7.63 7.63 23.5 1
Caspase-7
CHEMBL3468
 IC50 7.49 7.49 32.3 1
Caspase-3
CHEMBL2334
 IC50 7.32 7.32 47.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 23.5 nM 7.63 Binding affinity to human caspase 3 17154501
Caspase-7 IC50 = 32.3 nM 7.49 Inhibition of caspase 7 17154501
Caspase-3 IC50 = 47.8 nM 7.32 Inhibition of caspase 3 17154501

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c Caspase-3 2
17154501 10.1021/jm051217c Caspase-1 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-7 1
17154501 10.1021/jm051217c Caspase-8 1

Data from ChEMBL 36 via Core Engine