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Compound Detail

CHEMBL5290467

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COc1cccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)c1

Basic Information

ChEMBL ID CHEMBL5290467
Phase Preclinical
Structure Type MOL
InChI Key QTJRETVBHLQAQN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.08
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O6S
MW 432.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

Kd 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
Kd 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
34648286 10.1021/acs.jmedchem.1c00889 Ubiquitin carboxyl-terminal hydrolase 5 1
34648286 10.1021/acs.jmedchem.1c00889 Histone deacetylase 6 1
34648286 10.1021/acs.jmedchem.1c00889 Unchecked 1

Data from ChEMBL 36 via Core Engine