Compound Detail
CHEMBL4572786
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Nc1cccc2c(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cccc12
Basic Information
| ChEMBL ID | CHEMBL4572786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSXIYTFKLZKXMU-JSQIBSBISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
1.01
ALogP
11
HBA
6
HBD
208.7
PSA (Ų)
0.15
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | Ki | 5.43 | 5.43 | 3715.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | Ki | = | 3715.35 | nM | 5.43 | 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