Compound Detail
CHEMBL3084503
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O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3084503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZFSOKPLNMYPCE-YPGOJHLTSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
5.49
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.2
IC50 2 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.45 | 7.45 | 35.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.44 | 6.44 | 364.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.77 | 5.77 | 1710.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.62 | 5.62 | 2390.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 6.35 | nM | 8.2 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 18774793 |
| D(3) dopamine receptor | IC50 | = | 10.2 | nM | 7.99 | Antagonist activity at dopamine D3 receptor | 18774793 |
| D(2) dopamine receptor | Ki | = | 35.3 | nM | 7.45 | Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... | 18774793 |
| D(2) dopamine receptor | IC50 | = | 210.0 | nM | 6.68 | Antagonist activity at dopamine D2 receptor | 18774793 |
| D(4) dopamine receptor | Ki | = | 364.0 | nM | 6.44 | Displacement of [125I]IABN from human dopamine D4 receptor | 18774793 |
| D(1A) dopamine receptor | Ki | = | 1710.0 | nM | 5.77 | Displacement of [3H]SCH23390 from dopamine D1 receptor | 18774793 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 2390.0 | nM | 5.62 | Displacement of [3H]mesulergine from 5HT2C receptor | 18774793 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]ketanserin from 5HT2A receptor | 18774793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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