Compound Detail
CHEMBL4791884
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Basic Information
| ChEMBL ID | CHEMBL4791884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUAGVHSWKPRGFP-JTHBVZDNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.22
ALogP
5
HBA
3
HBD
86.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 5.03 | 5.03 | 9420.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 4.91 | 4.91 | 12300.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 9420.0 | nM | 5.03 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK2... | 33062179 |
| Mu-type opioid receptor | Ki | = | 12300.0 | nM | 4.91 | Displacement of [3H]-DAMGO from human MOR expressed in HEK293 cells after 60 min... | 33062179 |
| D(3) dopamine receptor | Ki | = | 13800.0 | nM | 4.86 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK29... | 33062179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062179 | 10.1021/acsmedchemlett.9b00660 | D(1A) dopamine receptor | 2 |
| 33062179 | 10.1021/acsmedchemlett.9b00660 | D(2) dopamine receptor | 1 |
| 33062179 | 10.1021/acsmedchemlett.9b00660 | D(3) dopamine receptor | 1 |
| 33062179 | 10.1021/acsmedchemlett.9b00660 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine