Compound Detail
CHEMBL5988653
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COc1cccc(OC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nsc5ccccc45)CC3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL5988653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKQCPDFILCUSCX-MEMLXQNLSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
5.16
ALogP
7
HBA
1
HBD
66.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.98 | 8.98 | 1.1 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.71 | 8.71 | 1.9 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.68 | 8.325 | 2.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.05 | nM | 8.98 | Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... | - |
| Unchecked | Ki | = | 1.05 | nM | 8.98 | Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... | - |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.42 | nM | 8.85 | 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... | - |
| D(2) dopamine receptor | Ki | = | 1.93 | nM | 8.71 | Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... | - |
| D(2) dopamine receptor | Ki | = | 1.93 | nM | 8.71 | Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.1 | nM | 8.68 | 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 10.8 | nM | 7.97 | 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... | - |
Data from ChEMBL 36 via Core Engine