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Compound Detail

CHEMBL353919

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COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353919
Phase Preclinical
Structure Type MOL
InChI Key YILDJMOAQGSSRL-LVXARBLLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
3.23
ALogP
7
HBA
3
HBD
131.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H40N2O7S
MW 536.69
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -0.25

Activity Summary

IC50 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.2 7.2 63.0 1
Caspase-1
CHEMBL4801
 IC50 5.75 5.75 1800.0 1
Caspase-8
CHEMBL3776
 IC50 5.7 5.7 2000.0 1
NT2
CHEMBL614205
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 63.0 nM 7.2 Inhibitory activity against caspase-3 14741294
Caspase-1 IC50 = 1800.0 nM 5.75 Inhibitory activity against caspase-1 14741294
Caspase-8 IC50 = 2000.0 nM 5.7 Inhibitory activity against caspase-8 14741294
NT2 IC50 = 19000.0 nM 4.72 Inhibitory activity against NT2 cells 14741294

Literature References

PubMed DOI Target Context # Activities
14741294 10.1016/j.bmcl.2003.10.064 Caspase-1 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-3 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-7 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-8 1
14741294 10.1016/j.bmcl.2003.10.064 NT2 1

Data from ChEMBL 36 via Core Engine