Compound Detail
CHEMBL4095452
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CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCOc2ccc3c(c2)NC(=O)CC3)C1
Basic Information
| ChEMBL ID | CHEMBL4095452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YALCLPZHBNPXEN-JOCHJYFZSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
1.96
ALogP
9
HBA
2
HBD
105.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.0
Ki 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.51 | 6.51 | 306.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 6.0 | 5.775 | 1004.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 306.0 | nM | 6.51 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... | 28300398 |
| D(3) dopamine receptor | Ki | = | 640.0 | nM | 6.19 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 1004.6 | nM | 6.0 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 1064.1 | nM | 5.97 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 1870.7 | nM | 5.73 | Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 3981.1 | nM | 5.4 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(2) dopamine receptor | 17 |
| 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