Compound Detail
CHEMBL87187
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Basic Information
| ChEMBL ID | CHEMBL87187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTEINZDTJWUOFJ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
58.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.67 | 6.67 | 212.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 6.08 | 6.08 | 825.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.0 | nM | 8.52 | Binding affinity of compound to human 5-hydroxytryptamine 1A receptor | 10498210 |
| D(2) dopamine receptor | Ki | = | 11.0 | nM | 7.96 | Binding ability of compound to human Dopamine receptor D2 | 10498210 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 14.0 | nM | 7.85 | Binding affinity of compound to human 5-hydroxytryptamine 2A receptor | 10498210 |
| Nitric oxide synthase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against rat neuronal nitric oxide synthase (nNOS) | 10498210 |
| Nitric oxide synthase 1 | IC50 | = | 212.0 | nM | 6.67 | Inhibitory activity against human neuronal nitric oxide synthase (nNOS) | 10498210 |
| Nitric oxide synthase 3 | IC50 | = | 825.0 | nM | 6.08 | Inhibitory activity against human endothelial nitric oxide synthase (eNOS) | 10498210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498210 | 10.1016/s0960-894x(99)00432-1 | Nitric oxide synthase 1 | 2 |
| 10498210 | 10.1016/s0960-894x(99)00432-1 | Nitric oxide synthase 3 | 1 |
| 10498210 | 10.1016/s0960-894x(99)00432-1 | D(2) dopamine receptor | 1 |
| 10498210 | 10.1016/s0960-894x(99)00432-1 | 5-hydroxytryptamine receptor 1A | 1 |
| 10498210 | 10.1016/s0960-894x(99)00432-1 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine