Compound Detail
CHEMBL5077645
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Basic Information
| ChEMBL ID | CHEMBL5077645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZGXFLYQBFUCHR-BHOHKKBBSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
3.96
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.55 | 5.34 | 2790.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.8 | 4.75 | 15700.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 4.43 | 4.43 | 36900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.377 | nM | 9.42 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(2) dopamine receptor | Ki | = | 2790.0 | nM | 5.55 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... | 34011153 |
| D(2) dopamine receptor | Ki | = | 7380.0 | nM | 5.13 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
| D(3) dopamine receptor | Ki | = | 15700.0 | nM | 4.8 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| D(3) dopamine receptor | Ki | = | 20000.0 | nM | 4.7 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... | 34011153 |
| D(4) dopamine receptor | Ki | = | 36900.0 | nM | 4.43 | Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... | 34011153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(2) dopamine receptor | 2 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(3) dopamine receptor | 2 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | Mu-type opioid receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine