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Compound Detail

CHEMBL216447

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

Basic Information

ChEMBL ID CHEMBL216447
Phase Preclinical
Structure Type MOL
InChI Key CXJCEKSGEFHWMX-KRWDZBQOSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

537.4
MW (Da)
2.99
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25BrN2O6S
MW 537.43
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 7.79
Ki 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 8.1 8.1 8.0 1
Caspase-3
CHEMBL2334
 IC50 7.79 7.79 16.3 1
Caspase-7
CHEMBL3468
 IC50 7.59 7.59 25.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 8.0 nM 8.1 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 16.3 nM 7.79 Inhibition of caspase 3 17154501
Caspase-7 IC50 = 25.7 nM 7.59 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