Compound Detail
CHEMBL5074399
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CCc1cccc(N2CCN(CCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5074399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXHFQYAAKKMELH-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.2
MW (Da)
5.86
ALogP
4
HBA
1
HBD
38.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.75 | 7.585 | 17.8 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.36 | 7.285 | 44.2 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.58 | 6.58 | 264.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.3 | 6.3 | 503.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 17.8 | nM | 7.75 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| D(3) dopamine receptor | Ki | = | 38.3 | nM | 7.42 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... | 34011153 |
| D(2) dopamine receptor | Ki | = | 44.2 | nM | 7.36 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... | 34011153 |
| D(2) dopamine receptor | Ki | = | 62.1 | nM | 7.21 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
| Mu-type opioid receptor | Ki | = | 264.0 | nM | 6.58 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(4) dopamine receptor | Ki | = | 503.0 | nM | 6.3 | 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