Compound Detail
CHEMBL370136
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COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL370136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXDFQNJGGTXFCB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
3.17
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.78 | 6.78 | 164.6 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.57 | 6.57 | 271.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.97 | 5.97 | 1070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 16.4 | nM | 7.79 | Binding affinity to adrenergic alpha-1 receptor | 16216506 |
| D(2) dopamine receptor | Ki | = | 164.6 | nM | 6.78 | Binding affinity to dopamine D2 receptor | 16216506 |
| D(1A) dopamine receptor | Ki | = | 271.6 | nM | 6.57 | Binding affinity to dopamine D1 receptor | 16216506 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1070.0 | nM | 5.97 | Binding affinity to 5HT1A | 16216506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Unchecked | 4 |
| 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 | Alpha-1A adrenergic receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha-1B adrenergic receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha-1D adrenergic receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha adrenergic receptor 1A and 1D | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha adrenergic receptor 1A and 1B | 1 |
Data from ChEMBL 36 via Core Engine