Compound Detail
CHEMBL197968
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COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(C)cc4)cc3c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL197968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMKWPAUMYJFUEG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
2.82
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.48 | 6.48 | 333.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 4.97 | nM | 8.3 | Binding affinity to adrenergic alpha-1 receptor | 16216506 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 333.34 | nM | 6.48 | Binding affinity to 5HT1A | 16216506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Adrenergic receptor alpha-1 | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | 5-hydroxytryptamine receptor 1A | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(1A) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(2) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine