Compound Detail
CHEMBL5287555
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CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
Basic Information
| ChEMBL ID | CHEMBL5287555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLTDYDQBGQSVJK-LSTHTHJFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
3.12
ALogP
4
HBA
3
HBD
85.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.97 | 6.97 | 106.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 9.56 | nM | 8.02 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... | 34699207 |
| D(3) dopamine receptor | Ki | = | 106.0 | nM | 6.97 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 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 | 1 |
Data from ChEMBL 36 via Core Engine