Compound Detail
CHEMBL4791373
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4791373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFGPQNLIEOZNQC-PEVIPMCXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
-0.50
ALogP
13
HBA
5
HBD
203.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 86.0 | nM | 7.07 | Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT... | 33147410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Phenylethanolamine N-methyltransferase | 3 |
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Unchecked | 1 |
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine