Compound Detail
CHEMBL4647217
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CNCCO1
Basic Information
| ChEMBL ID | CHEMBL4647217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUAGQCVAGBJSHT-ZUTUBDCJSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
510.1
MW (Da)
4.60
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.36
EC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5500.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4600.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 7 | IC50 | = | 0.44 | nM | 9.36 | Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rho... | 32302140 |
| Ubiquitin carboxyl-terminal hydrolase 7 | EC50 | = | 25.0 | nM | 7.6 | Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter v... | 32302140 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human ERG | 32302140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32302140 | 10.1021/acs.jmedchem.0c00245 | ADMET | 5 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | NCI-H526 | 3 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | Ubiquitin carboxyl-terminal hydrolase 7 | 2 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | MM1.S | 2 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | RKO | 1 |
| 32302140 | 10.1021/acs.jmedchem.0c00245 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine