Compound Detail
CHEMBL4076839
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
CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4076839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGUAQYXGDVSXPL-PXDATVDWSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
428.0
MW (Da)
4.53
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.74 | 5.74 | 1837.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 83.6 | hr | - |
| T1/2 | 91.0 | hr | - |
| T1/2 | 0.38 | hr | Rattus norvegicus |
| T1/2 | 1.14 | hr | Mus musculus |
| T1/2 | 65.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... | 29220177 |
| Unchecked | Ki | = | 1837.0 | nM | 5.74 | Displacement of [3H]-(+)-DTG from sigma2 receptor in guinea pig brain membrane a... | 29220177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29220177 | 10.1021/acs.jmedchem.7b01584 | Plasma | 6 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | No relevant target | 5 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | Unchecked | 3 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | Mus musculus | 2 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | Adrenergic receptor alpha-1 | 1 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | 5-hydroxytryptamine receptor 3A | 1 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | 5-hydroxytryptamine receptor 2A | 1 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | D(3) dopamine receptor | 1 |
| 29220177 | 10.1021/acs.jmedchem.7b01584 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine