Compound Detail
CHEMBL4846561
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CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4o3)CN2CC)c1O
Basic Information
| ChEMBL ID | CHEMBL4846561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEQTYRYMOSHBTB-FCHUYYIVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.1
MW (Da)
4.78
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 9.02 | 9.02 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.499 | nM | 9.3 | Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... | 34636551 |
| D(2) dopamine receptor | Ki | = | 0.947 | nM | 9.02 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... | 34636551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34636551 | 10.1021/acs.jmedchem.1c01353 | D(2) dopamine receptor | 3 |
| 34636551 | 10.1021/acs.jmedchem.1c01353 | D(3) dopamine receptor | 3 |
Data from ChEMBL 36 via Core Engine