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Compound Detail

CHEMBL4776158

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CCOC(=O)CNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776158
Phase Preclinical
Structure Type MOL
InChI Key VBAYZAOJXJKOGH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
6.70
ALogP
8
HBA
3
HBD
105.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29N3O5S2
MW 599.73
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.77

Activity Summary

IC50 8 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 2
CHEMBL2176776
 IC50 6.16 6.16 690.0 1
Sentrin-specific protease 1
CHEMBL1909484
 IC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.47 4.882 3420.0 5
Sentrin-specific protease 5
CHEMBL4802012
 IC50 4.64 4.64 22700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 2 IC50 = 690.0 nM 6.16 Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escheri... 32717481
Sentrin-specific protease 1 IC50 = 1300.0 nM 5.89 Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escheri... 32717481
Unchecked IC50 = 3420.0 nM 5.47 Inhibition of recombinant human SNEP1 K455A mutant (419 to 644 residues) express... 32717481
Unchecked IC50 = 5920.0 nM 5.23 Inhibition of recombinant human SNEP1 F496A mutant (419 to 644 residues) express... 32717481
Unchecked IC50 = 21170.0 nM 4.67 Inhibition of recombinant human SNEP1 H529A mutant (419 to 644 residues) express... 32717481
Unchecked IC50 = 22360.0 nM 4.65 Inhibition of recombinant human SNEP1 Q597A mutant (419 to 644 residues) express... 32717481
Sentrin-specific protease 5 IC50 = 22700.0 nM 4.64 Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escheri... 32717481
Unchecked IC50 = 40670.0 nM 4.39 Inhibition of recombinant human SNEP1 W465A mutant (419 to 644 residues) express... 32717481

Literature References

PubMed DOI Target Context # Activities
32717481 10.1016/j.ejmech.2020.112553 Unchecked 7
32717481 10.1016/j.ejmech.2020.112553 Sentrin-specific protease 1 1
32717481 10.1016/j.ejmech.2020.112553 Sentrin-specific protease 2 1
32717481 10.1016/j.ejmech.2020.112553 Sentrin-specific protease 5 1

Data from ChEMBL 36 via Core Engine