Compound Detail
CHEMBL5091656
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CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCC(C#N)(c2ccccc2)c2ccccc2)c1O
Basic Information
| ChEMBL ID | CHEMBL5091656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTJVZGFQTWRYQO-VWLOTQADSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.1
MW (Da)
5.71
ALogP
5
HBA
2
HBD
85.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 5.81 | 5.81 | 1550.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1550.0 | nM | 5.81 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| Mu-type opioid receptor | Ki | = | 11100.0 | nM | 4.96 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(2) dopamine receptor | Ki | = | 12400.0 | nM | 4.91 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(2) dopamine receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | Mu-type opioid receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(3) dopamine receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine