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Compound Detail

CHEMBL510809

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N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510809
Phase Preclinical
Structure Type MOL
InChI Key RAEYMJUJEXDUSW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

473.3
MW (Da)
3.74
ALogP
5
HBA
0
HBD
105.3
PSA (Ų)
0.50
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 C21H14Cl2N4O3S
MW 473.34
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.79

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-6
CHEMBL3308
 IC50 6.55 6.55 280.0 1
Caspase-7
CHEMBL3468
 IC50 6.47 6.47 340.0 1
Caspase-3
CHEMBL2334
 IC50 6.44 6.44 365.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-6 IC50 = 280.0 nM 6.55 Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni... 19326941
Caspase-7 IC50 = 340.0 nM 6.47 Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... 19326941
Caspase-3 IC50 = 365.0 nM 6.44 Inhibition of human recombinant caspase 3 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