Compound Detail
CHEMBL394863
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O=C(NC[C@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL394863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRMPDMJUDCQCAJ-YADHBBJMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
5.24
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.2 | 6.2 | 626.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.05 | 6.05 | 883.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.01 | 6.01 | 982.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.84 | 5.84 | 1460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 160.0 | nM | 6.8 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 17672446 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 626.0 | nM | 6.2 | Binding affinity to human 5HT2C receptor | 17672446 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 883.0 | nM | 6.05 | Binding affinity to human 5HT2A receptor | 17672446 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 982.0 | nM | 6.01 | Binding affinity to human 5HT1A receptor | 17672446 |
| D(2) dopamine receptor | Ki | = | 1050.0 | nM | 5.98 | Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... | 17672446 |
| D(4) dopamine receptor | Ki | = | 1460.0 | nM | 5.84 | Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 c... | 17672446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17672446 | 10.1021/jm0704200 | Unchecked | 3 |
| 17672446 | 10.1021/jm0704200 | D(3) dopamine receptor | 1 |
| 17672446 | 10.1021/jm0704200 | D(2) dopamine receptor | 1 |
| 17672446 | 10.1021/jm0704200 | D(4) dopamine receptor | 1 |
| 17672446 | 10.1021/jm0704200 | Dopamine receptors; D2 & D3 | 1 |
| 17672446 | 10.1021/jm0704200 | Dopamine receptors; D3 & D4 | 1 |
| 17672446 | 10.1021/jm0704200 | 5-hydroxytryptamine receptor 1A | 1 |
| 17672446 | 10.1021/jm0704200 | 5-hydroxytryptamine receptor 2A | 1 |
| 17672446 | 10.1021/jm0704200 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine