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Compound Detail

CHEMBL5278336

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O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278336
Phase Preclinical
Structure Type MOL
InChI Key HIWYRXWPCQHOSO-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
2.12
ALogP
5
HBA
2
HBD
116.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O5S
MW 437.91
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

IC50 4 meas. best 6.1
Kd 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 IC50 6.1 5.045 800.0 4
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 Kd 5.55 5.325 2800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 800.0 nM 6.1 Inhibition of full length USP5 (1 to 835 residues) (unknown origin) expressed in... 34648286
Ubiquitin carboxyl-terminal hydrolase 5 Kd = 2800.0 nM 5.55 Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 ... 34648286
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 7000.0 nM 5.16 Displacement of N-terminal FITC-labeled Ub from biotinylated USP5 zinc finger ub... 34648286
Ubiquitin carboxyl-terminal hydrolase 5 Kd = 8000.0 nM 5.1 Binding affinity to full length biotinylated USP5 (1 to 835 residues) (unknown o... 34648286
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 26000.0 nM 4.58 Inhibition of full length USP5 (1 to 835 residues) (unknown origin) expressed in... 34648286
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 46000.0 nM 4.34 Displacement of N-terminal FITC-labeled Ub from full length biotinylated USP5 (u... 34648286

Literature References

PubMed DOI Target Context # Activities
34648286 10.1021/acs.jmedchem.1c00889 Ubiquitin carboxyl-terminal hydrolase 5 8
34648286 10.1021/acs.jmedchem.1c00889 Unchecked 3
34648286 10.1021/acs.jmedchem.1c00889 ADMET 2
34648286 10.1021/acs.jmedchem.1c00889 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine