Compound Detail
CHEMBL5435235
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CC1CCC(CN2CCN(c3cccc(Cl)c3Cl)CC2)CN1CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5435235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMABWURKRSVEKR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
6.68
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.51 | 6.51 | 309.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.06 | 6.06 | 867.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 146.0 | nM | 6.84 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... | 37467430 |
| D(3) dopamine receptor | Ki | = | 309.0 | nM | 6.51 | Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... | 37467430 |
| Mu-type opioid receptor | Ki | = | 867.0 | nM | 6.06 | Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... | 37467430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37467430 | 10.1021/acs.jmedchem.3c00417 | Mu-type opioid receptor | 1 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | D(2) dopamine receptor | 1 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | D(3) dopamine receptor | 1 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine