Compound Detail
CHEMBL15988
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Basic Information
| ChEMBL ID | CHEMBL15988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAIRZPVWWIMPFT-UHFFFAOYSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
200.3
MW (Da)
2.63
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.36
IC50 1 meas. best 7.22
Kd 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 4.65 | 4.65 | 22200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 60.0 | nM | 7.22 | [3H]5-HT reuptake inhibition in Rat brain synaptosomes. | 10737747 |
| Alpha-1B adrenergic receptor | Ki | = | 440.0 | nM | 6.36 | Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes | 26238322 |
| Alpha-1A adrenergic receptor | Ki | = | 3100.0 | nM | 5.51 | Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland... | 26238322 |
| Beta-2 adrenergic receptor | Kd | = | 22200.0 | nM | 4.65 | Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... | 24454993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24454993 | 10.1021/ml400312j | Beta-2 adrenergic receptor | 7 |
| 24454993 | 10.1021/ml400312j | Vasopressin V2 receptor | 4 |
| 10737747 | 10.1021/jm9811054 | Rattus norvegicus | 1 |
| 24454993 | 10.1021/ml400312j | Beta-1 adrenergic receptor | 1 |
| 26238322 | 10.1016/j.bmcl.2015.07.046 | Unchecked | 1 |
| 26238322 | 10.1016/j.bmcl.2015.07.046 | Alpha-1B adrenergic receptor | 1 |
| 26238322 | 10.1016/j.bmcl.2015.07.046 | Alpha-1A adrenergic receptor | 1 |
| 26295174 | 10.1016/j.ejmech.2015.07.047 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine