Compound Detail
CHEMBL3084515
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Basic Information
| ChEMBL ID | CHEMBL3084515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNNRPXDUHKLPGW-NGRWLJPCSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
367.9
MW (Da)
5.10
ALogP
3
HBA
1
HBD
36.6
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
IC50 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.71 | 6.71 | 195.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.75 | 5.75 | 1780.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.41 | 5.41 | 3930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.71 | nM | 9.15 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 18774793 |
| D(3) dopamine receptor | IC50 | = | 0.85 | nM | 9.07 | Antagonist activity at dopamine D3 receptor | 18774793 |
| D(2) dopamine receptor | Ki | = | 1.06 | nM | 8.97 | Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... | 18774793 |
| D(2) dopamine receptor | IC50 | = | 1.92 | nM | 8.72 | Antagonist activity at dopamine D2 receptor | 18774793 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]ketanserin from 5HT2A receptor | 18774793 |
| D(4) dopamine receptor | Ki | = | 195.0 | nM | 6.71 | Displacement of [125I]IABN from human dopamine D4 receptor | 18774793 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1780.0 | nM | 5.75 | Displacement of [3H]8OH-DPAT from 5HT1A receptor | 18774793 |
| D(1A) dopamine receptor | Ki | = | 3930.0 | nM | 5.41 | Displacement of [3H]SCH23390 from dopamine D1 receptor | 18774793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18774793 | 10.1021/jm800532x | Unchecked | 10 |
| 18774793 | 10.1021/jm800532x | D(2) dopamine receptor | 2 |
| 18774793 | 10.1021/jm800532x | D(3) dopamine receptor | 2 |
| 18774793 | 10.1021/jm800532x | D(4) dopamine receptor | 1 |
| 18774793 | 10.1021/jm800532x | D(1A) dopamine receptor | 1 |
| 18774793 | 10.1021/jm800532x | 5-hydroxytryptamine receptor 2C | 1 |
| 18774793 | 10.1021/jm800532x | 5-hydroxytryptamine receptor 2A | 1 |
| 18774793 | 10.1021/jm800532x | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine