Compound Detail
CHEMBL3739897
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Basic Information
| ChEMBL ID | CHEMBL3739897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAHHZJFOTROQSY-GNAFDRTKSA-N |
| Parent Compound | CHEMBL3742490 |
| Active Moiety | CHEMBL3742490 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
3.97
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Kd 1 meas. best 8.29
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 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 8.29 | 8.29 | 5.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.52 | 7.52 | 30.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.02 | nM | 8.52 | Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i... | - |
| Alpha-1D adrenergic receptor | Kd | = | 5.129 | nM | 8.29 | Antagonist activity at alpha1D adrenoceptor in Wistar rat thoracic aorta assesse... | - |
| Alpha-1D adrenergic receptor | Ki | = | 22.91 | nM | 7.64 | Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor express... | - |
| Alpha-1A adrenergic receptor | Ki | = | 30.2 | nM | 7.52 | Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express... | - |
| Alpha-1B adrenergic receptor | Ki | = | 79.43 | nM | 7.1 | Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00484A | Unchecked | 7 |
| - | 10.1039/C4MD00484A | 5-hydroxytryptamine receptor 1A | 3 |
| - | 10.1039/C4MD00484A | Alpha-1D adrenergic receptor | 2 |
| - | 10.1039/C4MD00484A | Alpha-1B adrenergic receptor | 2 |
| - | 10.1039/C4MD00484A | Alpha-1A adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine