Compound Detail
CHEMBL5081136
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CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CN2)c1O
Basic Information
| ChEMBL ID | CHEMBL5081136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBXWTIUJXQLTFC-XZWHSSHBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
665.3
MW (Da)
4.93
ALogP
7
HBA
4
HBD
112.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.25 | 6.25 | 559.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.17 | 6.17 | 674.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.21 | nM | 8.66 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| D(2) dopamine receptor | Ki | = | 9.41 | nM | 8.03 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
| Mu-type opioid receptor | Ki | = | 559.0 | nM | 6.25 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(4) dopamine receptor | Ki | = | 674.0 | nM | 6.17 | 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 | 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