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Compound Detail

CHEMBL185356

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CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185356
Phase Preclinical
Structure Type MOL
InChI Key ANNPALXBOKTDBF-VYIIXAMBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
2.74
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21Cl2FN2O6
MW 451.28
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 IC50 8.22 8.22 6.0 1
Caspase-9
CHEMBL2273
 IC50 8.05 8.05 9.0 1
Caspase-7
CHEMBL3468
 IC50 8.0 8.0 10.0 1
Caspase-3
CHEMBL2334
 IC50 7.6 7.6 25.0 1
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 IC50 = 6.0 nM 8.22 Inhibition concentration required against caspase-8 15454214
Caspase-9 IC50 = 9.0 nM 8.05 Inhibition concentration required against caspase-9 15454214
Caspase-7 IC50 = 10.0 nM 8.0 Inhibition concentration required against caspase-7 15454214
Caspase-3 IC50 = 25.0 nM 7.6 Inhibitory activity against human recombinant caspase-3 15454214
Unchecked IC50 = 26.0 nM 7.58 Inhibition concentration required against caspase-1 15454214

Literature References

PubMed DOI Target Context # Activities
15454214 10.1016/j.bmcl.2004.08.027 Unchecked 28
15454214 10.1016/j.bmcl.2004.08.027 Caspase-3 1
15454214 10.1016/j.bmcl.2004.08.027 HeLa 1
15454214 10.1016/j.bmcl.2004.08.027 Caspase-7 1
15454214 10.1016/j.bmcl.2004.08.027 Caspase-8 1
15454214 10.1016/j.bmcl.2004.08.027 Caspase-9 1
15454214 10.1016/j.bmcl.2004.08.027 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine