Compound Detail
CHEMBL4649132
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Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4649132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAWWECJHPHXAGX-KSFYIVLOSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.0
MW (Da)
5.24
ALogP
8
HBA
1
HBD
78.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.38
IC50 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 52.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.67 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 7 | IC50 | = | 0.26 | nM | 9.59 | Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rho... | 32302140 |
| Ubiquitin carboxyl-terminal hydrolase 7 | EC50 | = | 42.0 | nM | 7.38 | Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter v... | 32302140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32302140 | 10.1021/acs.jmedchem.0c00245 | Ubiquitin carboxyl-terminal hydrolase 7 | 2 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine