Compound Detail
CHEMBL4096422
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CN(CCCCOc1ccc2c(c1)NC(=O)CC2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
Basic Information
| ChEMBL ID | CHEMBL4096422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIJUWJDUUDINBR-GOSISDBHSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.93
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.51
Ki 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.51 | 7.29 | 3.1 | 4 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.4 | 7.4 | 40.1 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.42 | 6.42 | 382.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | EC50 | = | 3.1 | nM | 8.51 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... | 28300398 |
| D(2) dopamine receptor | Ki | = | 40.1 | nM | 7.4 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 74.0 | nM | 7.13 | Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 157.8 | nM | 6.8 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 188.8 | nM | 6.72 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(3) dopamine receptor | Ki | = | 382.0 | nM | 6.42 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... | 28300398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(2) dopamine receptor | 10 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | Unchecked | 1 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine