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Compound Detail

CHEMBL2376189

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CC1(Cc2ccccc2)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376189
Phase Preclinical
Structure Type MOL
InChI Key LUMUKYLYKCOOME-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.11
ALogP
6
HBA
1
HBD
108.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O5S
MW 410.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of caspase-like activity of 20S proteasome in rabbit erythrocytes usi... 23541650

Literature References

PubMed DOI Target Context # Activities
23541650 10.1016/j.bmcl.2013.02.079 Unchecked 3
23541650 10.1016/j.bmcl.2013.02.079 Cathepsin B 1

Data from ChEMBL 36 via Core Engine