Compound Detail
CHEMBL5273776
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CN(CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
Basic Information
| ChEMBL ID | CHEMBL5273776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWXLBLFCZDJRKI-NNMXDRDESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
3.90
ALogP
4
HBA
3
HBD
85.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.34 | 7.11 | 4.6 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.11 | 6.745 | 77.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 4.58 | nM | 8.34 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... | 34699207 |
| D(3) dopamine receptor | Ki | = | 77.1 | nM | 7.11 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... | 34699207 |
| D(3) dopamine receptor | Ki | = | 415.0 | nM | 6.38 | Displacement of [3H]-methylscopolamine from human dopamine D3 receptor expressed... | 34699207 |
| D(2) dopamine receptor | Ki | = | 1320.0 | nM | 5.88 | Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed... | 34699207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34699207 | 10.1021/acs.jmedchem.1c01433 | D(2) dopamine receptor | 2 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | D(3) dopamine receptor | 2 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine