Compound Detail
CHEMBL42139
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Basic Information
| ChEMBL ID | CHEMBL42139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CARQBUHFBAORAB-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
219.2
MW (Da)
0.83
ALogP
5
HBA
2
HBD
54.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.51
EC50 1 meas. best 4.25
IC50 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | EC50 | 4.25 | 4.25 | 56400.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.17 | 4.17 | 68400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 3.1 | nM | 8.51 | Binding affinity for Alpha-2 adrenergic receptor of CHO-C10 membrane preparation | - |
| Unchecked | Ki | = | 14.13 | nM | 7.85 | Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... | 18459731 |
| Adrenergic receptor alpha-1 | Ki | = | 2400.0 | nM | 5.62 | Binding affinity for Alpha-1 adrenergic receptor of human cerebral cortex membra... | - |
| Adrenergic receptor alpha-2 | EC50 | = | 56400.0 | nM | 4.25 | Agonist activity at human brain adrenergic alpha2 receptor by [35S]GTPgammaS bin... | 17691718 |
| Trypanosoma brucei rhodesiense | IC50 | = | 68400.0 | nM | 4.17 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 | 18247550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00295-5 | Adrenergic receptor alpha-2 | 2 |
| 2567783 | 10.1021/jm00127a037 | Adrenergic receptor alpha-2 | 2 |
| 2567783 | 10.1021/jm00127a037 | Adrenergic receptor alpha-1 | 2 |
| 17691718 | 10.1021/jm070229q | Adrenergic receptor alpha-2 | 2 |
| - | 10.1016/0960-894X(95)00295-5 | Adrenergic receptor alpha-1 | 1 |
| 18247550 | 10.1021/jm7013088 | Trypanosoma brucei rhodesiense | 1 |
| 18247550 | 10.1021/jm7013088 | Plasmodium falciparum | 1 |
| 18247550 | 10.1021/jm7013088 | L6 | 1 |
| 18459731 | 10.1021/jm800026x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine