Compound Detail
CHEMBL130744
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Basic Information
| ChEMBL ID | CHEMBL130744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWWTWCVGHVVXBZ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
199.2
MW (Da)
2.19
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.11 | 7.11 | 78.0 | 2 |
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 78.0 | nM | 7.11 | Inhibition of [3H]clonidine binding to Alpha-2 adrenergic receptor | 9406590 |
| Adrenergic receptor alpha-2 | Ki | = | 78.0 | nM | 7.11 | Displacement of [3H]clonidine from adrenergic alpha2 receptor in Sprague-Dawley ... | 17126018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 980.0 | nM | 6.01 | Inhibition of Phenylethanolamine N-methyl-transferase (PNMT) | 9406590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091706 | 10.1016/s0960-894x(99)00022-0 | Phenylethanolamine N-methyltransferase | 1 |
| 10091706 | 10.1016/s0960-894x(99)00022-0 | Adrenergic receptor alpha-2 | 1 |
| 9406590 | 10.1021/jm960235e | No relevant target | 1 |
| 9406590 | 10.1021/jm960235e | Phenylethanolamine N-methyltransferase | 1 |
| 9406590 | 10.1021/jm960235e | Adrenergic receptor alpha-2 | 1 |
| 9406590 | 10.1021/jm960235e | Unchecked | 1 |
| 17126018 | 10.1016/j.bmc.2006.11.010 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine