Compound Detail
CHEMBL65280
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N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2
Basic Information
| ChEMBL ID | CHEMBL65280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQJHRQZZCNYDMX-VPUSJEBWSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.84
ALogP
4
HBA
1
HBD
65.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Dopamine receptor D2 and D3 CHEMBL2111342 | Ki | 8.01 | 7.64 | 9.9 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.69 | 6.69 | 205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.3162 | nM | 9.5 | Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor tr... | 10450981 |
| D(3) dopamine receptor | Ki | = | 2.42 | nM | 8.62 | Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine ... | - |
| Dopamine receptor D2 and D3 | Ki | = | 9.89 | nM | 8.01 | Displacement of [3H]nemonapride from Rattus norvegicus (rat) chimeric dopamine D... | - |
| D(2) dopamine receptor | Ki | = | 31.62 | nM | 7.5 | Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor tr... | 10450981 |
| Dopamine receptor D2 and D3 | Ki | = | 53.8 | nM | 7.27 | Displacement of [3H]nemonapride from Rattus norvegicus (rat) chimeric dopamine D... | - |
| D(2) dopamine receptor | Ki | = | 205.0 | nM | 6.69 | Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-004-0006-x | Dopamine receptor D2 and D3 | 2 |
| 10450981 | 10.1016/s0960-894x(99)00312-1 | D(3) dopamine receptor | 1 |
| 10450981 | 10.1016/s0960-894x(99)00312-1 | D(2) dopamine receptor | 1 |
| 15916415 | 10.1021/jm040190e | D(3) dopamine receptor | 1 |
| - | 10.1007/s00044-004-0006-x | D(3) dopamine receptor | 1 |
| - | 10.1007/s00044-004-0006-x | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine