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Compound Detail

CHEMBL217777

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

Basic Information

ChEMBL ID CHEMBL217777
Phase Preclinical
Structure Type MOL
InChI Key CBWLTWDVCXFXAG-INIZCTEOSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.22
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O6S
MW 444.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

IC50 4 meas. best 8.4
Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.4 8.305 4.0 2
Caspase-3
CHEMBL2334
 Ki 8.05 8.05 9.0 1
Caspase-3
CHEMBL2334
 IC50 7.75 7.745 17.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 4.0 nM 8.4 Inhibition of caspase 7 17154501
Caspase-7 IC50 = 6.1 nM 8.21 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -
Caspase-3 Ki = 9.0 nM 8.05 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 17.6 nM 7.75 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-3 IC50 = 18.4 nM 7.74 Inhibition of caspase 3 17154501

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c HUVEC 7
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
- 10.1039/C2MD20249B Caspase-8 1
- 10.1039/C2MD20249B Caspase-7 1
- 10.1039/C2MD20249B Caspase-6 1
- 10.1039/C2MD20249B Caspase-3 1
- 10.1039/C2MD20249B Caspase-1 1
- 10.1039/C2MD20249B No relevant target 1

Data from ChEMBL 36 via Core Engine