Compound Detail
CHEMBL430717
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Basic Information
| ChEMBL ID | CHEMBL430717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZMFJJDBKSYGRM-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
3.09
ALogP
9
HBA
1
HBD
112.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Ki 3 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.99 | 7.99 | 10.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL4892 | IC50 | 7.76 | 7.76 | 17.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | IC50 | 7.64 | 7.64 | 22.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.45 | nM | 9.35 | The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line. | 9986714 |
| Alpha-1B adrenergic receptor | IC50 | = | 1.2 | nM | 8.92 | Binding affinity was tested on cloned hamster Alpha-1B adrenergic receptor | 9135028 |
| Adrenergic receptor alpha-1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Alpha-1 adrenergic receptor in rat cortex membrane | 9986714 |
| Alpha-1A adrenergic receptor | Ki | = | 7.5 | nM | 8.12 | The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line. | 9986714 |
| Alpha-1A adrenergic receptor | Ki | = | 10.34 | nM | 7.99 | The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line. | 9986714 |
| Alpha-1A adrenergic receptor | IC50 | = | 17.2 | nM | 7.76 | Binding affinity was tested on cloned bovine Alpha-1A adrenergic receptor | 9135028 |
| Alpha-1D adrenergic receptor | IC50 | = | 22.9 | nM | 7.64 | Binding affinity was tested on cloned rat Alpha-1D adrenergic receptor | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033273 | 10.1021/jm0408969 | Unchecked | 3 |
| 9986714 | 10.1021/jm9805337 | Alpha-1A adrenergic receptor | 2 |
| 9986714 | 10.1021/jm9805337 | Canis familiaris | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1D adrenergic receptor | 1 |
| 9986714 | 10.1021/jm9805337 | Adrenergic receptor alpha-1 | 1 |
| 9986714 | 10.1021/jm9805337 | Alpha-1B adrenergic receptor | 1 |
| 9986714 | 10.1021/jm9805337 | Adrenergic receptor alpha-2 | 1 |
| 9986714 | 10.1021/jm9805337 | D(2) dopamine receptor | 1 |
| 9986714 | 10.1021/jm9805337 | 5-hydroxytryptamine receptor 1A | 1 |
| 9986714 | 10.1021/jm9805337 | 5-hydroxytryptamine receptor 2A | 1 |
| 9986714 | 10.1021/jm9805337 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine