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Compound Detail

CHEMBL477047

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N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477047
Phase Preclinical
Structure Type MOL
InChI Key COMPSSLDEBYAIL-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.82
ALogP
5
HBA
0
HBD
105.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O3S
MW 418.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-6
CHEMBL3308
 IC50 6.62 6.62 241.0 1
Caspase-7
CHEMBL3468
 IC50 6.23 6.23 587.0 1
Caspase-3
CHEMBL2334
 IC50 6.17 6.17 671.0 1
Caspase-1
CHEMBL4801
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-6 IC50 = 241.0 nM 6.62 Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni... 19326941
Caspase-7 IC50 = 587.0 nM 6.23 Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... 19326941
Caspase-3 IC50 = 671.0 nM 6.17 Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... 19326941
Caspase-1 IC50 = 4700.0 nM 5.33 Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogeni... 19326941

Literature References

PubMed DOI Target Context # Activities
19326941 10.1021/jm900135r Caspase-6 1
19326941 10.1021/jm900135r Caspase-7 1
19326941 10.1021/jm900135r Caspase-3 1
19326941 10.1021/jm900135r Caspase-1 1
19326941 10.1021/jm900135r Caspase-8 1

Data from ChEMBL 36 via Core Engine