Compound Detail
CHEMBL5414796
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CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5414796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZUQRBDBFQHGDF-NDKRRWIDSA-N |
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
680.7
MW (Da)
4.91
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.01
Ki 3 meas. best 8.14
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 8.01 | 7.7067 | 9.8 | 3 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.85 | 6.85 | 141.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.25 | 6.25 | 564.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 5.74 | 5.74 | 1810.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37467430 | 10.1021/acs.jmedchem.3c00417 | Mu-type opioid receptor | 8 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | D(3) dopamine receptor | 6 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | D(2) dopamine receptor | 1 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine