Compound Detail
CHEMBL4800292
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4800292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTRSLZMJUJDRCM-SEQHXNGFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
-0.03
ALogP
13
HBA
5
HBD
186.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Alpha-2A adrenergic receptor CHEMBL327 | Ki | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 3.8 | nM | 8.42 | Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT... | 33147410 |
| Alpha-2A adrenergic receptor | Ki | = | 64000.0 | nM | 4.19 | Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic recepto... | 33147410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Unchecked | 5 |
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Phenylethanolamine N-methyltransferase | 3 |
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine