Compound Detail
CHEMBL4437201
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CO[C@@H]1O[C@H](C[C@@H](C#Cc2cccc(C(N)=O)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4437201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QULANGMIIMEPMW-UFDDZYLRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
-0.57
ALogP
7
HBA
5
HBD
165.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | Ki | 4.11 | 4.11 | 77624.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | Ki | = | 77624.71 | nM | 4.11 | Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherich... | 31589440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Nicotinamide N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine