Compound Detail
CHEMBL80845
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Basic Information
| ChEMBL ID | CHEMBL80845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URWBDIMBZFWGSF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
215.3
MW (Da)
2.10
ALogP
3
HBA
0
HBD
20.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.06 | 7.06 | 87.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.89 | 6.765 | 130.0 | 2 |
| D(2) dopamine receptor CHEMBL3998 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| D(1A) dopamine receptor CHEMBL2967 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 16.0 | nM | 7.8 | Binding affinity of compound measured using [3H]spiperone for the cloned human D... | 12161137 |
| D(4) dopamine receptor | Ki | = | 87.0 | nM | 7.06 | Binding affinity of compound measured using [3H]spiperone for the cloned human d... | 12161137 |
| D(2) dopamine receptor | Ki | = | 130.0 | nM | 6.89 | Binding affinity of compound measured using [3H]spiperone for the cloned human d... | 12161137 |
| D(2) dopamine receptor | Ki | = | 230.0 | nM | 6.64 | Binding affinity of compound measured using [3H]spiperone for the cloned human d... | 12161137 |
| D(2) dopamine receptor | Ki | = | 3100.0 | nM | 5.51 | Binding affinity of compound against Dopamine receptor D2 was measured using [3H... | 12161137 |
| D(1A) dopamine receptor | Ki | = | 21000.0 | nM | 4.68 | Binding affinity of compound measured against Dopamine receptor D1 from bovine s... | 12161137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161137 | 10.1016/s0960-894x(02)00390-6 | D(2) dopamine receptor | 5 |
| 12161137 | 10.1016/s0960-894x(02)00390-6 | D(3) dopamine receptor | 2 |
| 12161137 | 10.1016/s0960-894x(02)00390-6 | D(4) dopamine receptor | 2 |
| 12161137 | 10.1016/s0960-894x(02)00390-6 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine