Compound Detail
CHEMBL4638458
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Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4638458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPKJNNBGFQUARW-IRXDYDNUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.1
MW (Da)
4.76
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.49
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 7 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rho... | 32302140 |
| Ubiquitin carboxyl-terminal hydrolase 7 | EC50 | = | 60.0 | nM | 7.22 | Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter v... | 32302140 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human ERG | 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 | MM1.S | 1 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | NCI-H526 | 1 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine