Compound Detail
CHEMBL4554139
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NCCC[C@H](C#Cc1cccc(C(N)=O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4554139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXCWGDIRPWXDDZ-QZOAIXELSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
-0.08
ALogP
10
HBA
5
HBD
188.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | Ki | 7.24 | 7.24 | 57.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | Ki | = | 57.54 | nM | 7.24 | 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 | 2 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | U2OS | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine