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Compound Detail

CHEMBL2159495

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CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159495
Phase Preclinical
Structure Type MOL
InChI Key LKZLGMAAKNEGCH-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

348.2
MW (Da)
5.32
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7Cl2NO3S2
MW 348.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.35

Activity Summary

IC50 9 meas. best 5.38
EC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 7
CHEMBL2157850
 EC50 5.38 5.24 4200.0 2
Ubiquitin carboxyl-terminal hydrolase 7
CHEMBL2157850
 IC50 5.38 5.38 4200.0 5
Ubiquitin carboxyl-terminal hydrolase 47
CHEMBL2157851
 IC50 5.37 5.37 4300.0 2
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1
HCT-116
CHEMBL394
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase 7 EC50 = 4200.0 nM 5.38 Inhibition of USP7 in multiple myeloma cells (unknown origin) by immunohistochem... 25364867
Ubiquitin carboxyl-terminal hydrolase 7 IC50 = 4200.0 nM 5.38 Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay 24900381
Ubiquitin carboxyl-terminal hydrolase 7 IC50 = 4200.0 nM 5.38 Inhibition of full-length recombinant USP7 (unknown origin) expressed in Sf9 cel... 28768102
Ubiquitin carboxyl-terminal hydrolase 7 IC50 = 4200.0 nM 5.38 Inhibition of human recombinant USP7 expressed in Escherichia coli sf9 cells 32092586
Ubiquitin carboxyl-terminal hydrolase 7 IC50 = 4200.0 nM 5.38 Inhibition of human USP7 using Ub-EK L and EK as substrate 32092586
Ubiquitin carboxyl-terminal hydrolase 7 IC50 = 4200.0 nM 5.38 Inhibition of human recombinant full length Hexhis-tagged USP7 expressed in Sf9 ... 38262120
Ubiquitin carboxyl-terminal hydrolase 47 IC50 = 4300.0 nM 5.37 Inhibition of USP47 by Ub-CHOP reporter assay 24900381
Ubiquitin carboxyl-terminal hydrolase 47 IC50 = 4300.0 nM 5.37 Inhibition of human recombinant USP47 expressed in Escherichia coli sf9 cells 32092586
Unchecked IC50 = 6000.0 nM 5.22 Cytotoxicity against human multiple myeloma cells by WST-1 assay 34974338
Ubiquitin carboxyl-terminal hydrolase 7 EC50 = 8000.0 nM 5.1 Inhibition of USP7 (unknown origin) by Ub-CHOP reporter assay 25364867
HCT-116 IC50 = 11000.0 nM 4.96 Cytotoxicity against human HCT116 cells after 72 hrs 24900381

Literature References

PubMed DOI Target Context # Activities
33404608 10.1083/jcb.201807163 Ubiquitin carboxyl-terminal hydrolase 7 2
32092586 10.1016/j.ejmech.2020.112107 Ubiquitin carboxyl-terminal hydrolase 7 2
25364867 10.1021/jm501061a Ubiquitin carboxyl-terminal hydrolase 7 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
38262120 10.1016/j.ejmech.2024.116161 Ubiquitin carboxyl-terminal hydrolase 7 1
32092586 10.1016/j.ejmech.2020.112107 Ubiquitin carboxyl-terminal hydrolase 47 1
34974338 10.1016/j.ejmech.2021.114053 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24900381 10.1021/ml200276j Ubiquitin carboxyl-terminal hydrolase 7 1
28768102 10.1021/acs.jmedchem.7b00498 Ubiquitin carboxyl-terminal hydrolase 7 1
24900381 10.1021/ml200276j HCT-116 1
24900381 10.1021/ml200276j Caspase-3 1
24900381 10.1021/ml200276j Plasma 1
24900381 10.1021/ml200276j No relevant target 1
24900381 10.1021/ml200276j Ubiquitin carboxyl-terminal hydrolase 47 1

Data from ChEMBL 36 via Core Engine