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Compound Detail

CHEMBL182096

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COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182096
Phase Preclinical
Structure Type MOL
InChI Key FMVVULCHYLACOQ-FDJWOJMMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

621.6
MW (Da)
4.80
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.26
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 C29H37BrN2O6S
MW 621.59
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 IC50 5.88 5.88 1320.0 1
Caspase-3
CHEMBL2334
 IC50 5.03 5.03 9445.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 IC50 = 1320.0 nM 5.88 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-3 IC50 = 9445.0 nM 5.03 Inhibitory activity against recombinant human Caspase-3 16023344

Literature References

PubMed DOI Target Context # Activities
16023344 10.1016/j.bmcl.2005.05.116 Caspase-1 1
16023344 10.1016/j.bmcl.2005.05.116 Caspase-3 1
16023344 10.1016/j.bmcl.2005.05.116 Caspase-7 1
16023344 10.1016/j.bmcl.2005.05.116 Caspase-8 1

Data from ChEMBL 36 via Core Engine