Compound Detail
CHEMBL59719
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Basic Information
| ChEMBL ID | CHEMBL59719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTVSEAHLIUCIKT-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
1.63
ALogP
3
HBA
1
HBD
55.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 7.14 | 6.725 | 72.0 | 2 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.32 | 5.32 | 4840.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 72.0 | nM | 7.14 | Inhibitory activity against human PNMT | 16169723 |
| Phenylethanolamine N-methyltransferase | Ki | = | 72.0 | nM | 7.14 | Inhibition of bovine PNMT by radiochemical assay | 18024134 |
| Phenylethanolamine N-methyltransferase | Ki | = | 490.0 | nM | 6.31 | Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase | 10354406 |
| Alpha-2A adrenergic receptor | Ki | = | 4840.0 | nM | 5.32 | Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [... | 15686930 |
| Adrenergic receptor alpha-2 | Ki | = | 31000.0 | nM | 4.51 | Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortical m... | 10354406 |
| Adrenergic receptor alpha-2 | Ki | = | 31000.0 | nM | 4.51 | Displacement of [3H]clonidine from Adrenergic alpha-2 receptor | 16169723 |
| Unchecked | Ki | = | 31000.0 | nM | 4.51 | Displacement of [3H]clonidine from adrenergic alpha-1 receptor in Sprague-Dawley... | 18024134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18024134 | 10.1016/j.bmc.2007.08.066 | Unchecked | 2 |
| 10479290 | 10.1021/jm990045e | No relevant target | 1 |
| 10479290 | 10.1021/jm990045e | Bos taurus | 1 |
| 10354406 | 10.1021/jm9807252 | Phenylethanolamine N-methyltransferase | 1 |
| 10354406 | 10.1021/jm9807252 | Adrenergic receptor alpha-2 | 1 |
| 10354406 | 10.1021/jm9807252 | Unchecked | 1 |
| 15686930 | 10.1016/j.bmcl.2004.12.013 | Adrenergic receptor alpha-2 | 1 |
| 15686930 | 10.1016/j.bmcl.2004.12.013 | Alpha-2A adrenergic receptor | 1 |
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Phenylethanolamine N-methyltransferase | 1 |
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Adrenergic receptor alpha-2 | 1 |
| 18024134 | 10.1016/j.bmc.2007.08.066 | Phenylethanolamine N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine