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Compound Detail

CHEMBL1762357

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COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762357
Phase Preclinical
Structure Type MOL
InChI Key AXPHIWHBKKIIHR-NRFANRHFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
3.28
ALogP
8
HBA
0
HBD
136.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N5O5S
MW 541.59
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.21

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.22 8.22 6.0 1
Caspase-7
CHEMBL3468
 IC50 7.3 7.3 50.0 1
Caspase-6
CHEMBL3308
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 6.0 nM 8.22 Inhibition of human caspase 3 by fluorometric assay 21441025
Caspase-7 IC50 = 50.0 nM 7.3 Inhibition of caspase 7 by fluorometric assay 21441025
Caspase-6 IC50 = 450.0 nM 6.35 Inhibition of caspase 6 by fluorometric assay 21441025

Literature References

PubMed DOI Target Context # Activities
21441025 10.1016/j.bmcl.2011.03.015 Caspase-1 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-3 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-6 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-7 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-8 1

Data from ChEMBL 36 via Core Engine