Compound Detail
CHEMBL4100002
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NC(=O)c1cccc(CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL4100002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPHXYQMWXFEKNM-ARTPSBNFSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
-1.53
ALogP
12
HBA
6
HBD
229.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.04
IC50 1 meas.
Kd 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | Ki | 6.04 | 5.52 | 912.0 | 2 |
| Nicotinamide N-methyltransferase CHEMBL2346486 | Kd | 4.37 | 4.37 | 42800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | Ki | = | 912.01 | nM | 6.04 | Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherich... | 31589440 |
| Nicotinamide N-methyltransferase | Ki | = | 10000.0 | nM | 5.0 | Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 resi... | 31724854 |
| Nicotinamide N-methyltransferase | Kd | = | 42800.0 | nM | 4.37 | Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli... | 29320176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29320176 | 10.1021/acs.jmedchem.7b01422 | Nicotinamide N-methyltransferase | 4 |
| 31724854 | 10.1021/acs.jmedchem.9b01255 | Nicotinamide N-methyltransferase | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Nicotinamide N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine