Compound Detail
CHEMBL291262
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COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncccc54)c3=O)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL291262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDURCTMHLQMEOA-KBXCAEBGSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
2.97
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.78
Ki 3 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.23 | 9.23 | 0.6 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Canis familiaris CHEMBL373 | Kd | 8.78 | 8.515 | 1.7 | 2 |
| Rattus norvegicus CHEMBL376 | Kd | 8.65 | 8.22 | 2.2 | 2 |
| Alpha-1B adrenergic receptor CHEMBL3122 | Ki | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.59 | nM | 9.23 | In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adr... | 10780916 |
| Alpha-1D adrenergic receptor | Ki | = | 0.69 | nM | 9.16 | In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adr... | 10780916 |
| Canis familiaris | Kd | = | 1.66 | nM | 8.78 | Antagonist dissociation constant in dog prostate | 10780916 |
| Rattus norvegicus | Kd | = | 2.239 | nM | 8.65 | Antagonist dissociation constant in rat vas deferens | 10780916 |
| Canis familiaris | Kd | = | 5.623 | nM | 8.25 | Intraurethral pressure (IUP) in Beagle dogs values are expressed as pseudo pA2 v... | 10780916 |
| Alpha-1B adrenergic receptor | Ki | = | 6.12 | nM | 8.21 | In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adr... | 10780916 |
| Rattus norvegicus | Kd | = | 16.22 | nM | 7.79 | Antagonist dissociation constant in rat spleen | 10780916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780916 | 10.1021/jm990567u | Rattus norvegicus | 3 |
| 10780916 | 10.1021/jm990567u | Canis familiaris | 2 |
| 10780916 | 10.1021/jm990567u | Alpha-1A adrenergic receptor | 1 |
| 10780916 | 10.1021/jm990567u | Alpha-1B adrenergic receptor | 1 |
| 10780916 | 10.1021/jm990567u | Alpha-1D adrenergic receptor | 1 |
| 10780916 | 10.1021/jm990567u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine