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Compound Detail

CHEMBL216071

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216071
Phase Preclinical
Structure Type MOL
InChI Key VXDALODUEXZZKU-QHCPKHFHSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

628.7
MW (Da)
3.31
ALogP
9
HBA
0
HBD
136.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N2O9S2
MW 628.73
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 8.77
Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 9.1 9.1 0.8 1
Caspase-3
CHEMBL2334
 IC50 8.77 8.77 1.7 1
Caspase-7
CHEMBL3468
 IC50 7.86 7.86 13.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 0.8 nM 9.1 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 1.7 nM 8.77 Inhibition of caspase 3 17154501
Caspase-7 IC50 = 13.8 nM 7.86 Inhibition of caspase 7 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