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Compound Detail

CHEMBL492059

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N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492059
Phase Preclinical
Structure Type MOL
InChI Key VZUXVMWAIPURDL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

501.4
MW (Da)
4.52
ALogP
5
HBA
0
HBD
105.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18Cl2N4O3S
MW 501.40
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.28 6.28 529.0 1
Caspase-6
CHEMBL3308
 IC50 6.25 6.25 568.0 1
Caspase-7
CHEMBL3468
 IC50 5.47 5.47 3416.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 529.0 nM 6.28 Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... 19326941
Caspase-6 IC50 = 568.0 nM 6.25 Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni... 19326941
Caspase-7 IC50 = 3416.0 nM 5.47 Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... 19326941

Literature References

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

Data from ChEMBL 36 via Core Engine