Compound Detail
CHEMBL5424430
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CC(C)(C)C(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5424430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTHKWORYTIOVLB-NMIHRBCNSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
524.0
MW (Da)
2.39
ALogP
7
HBA
3
HBD
134.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Nicotinamide N-methyltransferase CHEMBL2346486 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | Ki | = | 1400.0 | nM | 5.85 | Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... | 37523719 |
| Nicotinamide N-methyltransferase | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... | 37523719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37523719 | 10.1021/acs.jmedchem.3c00632 | Nicotinamide N-methyltransferase | 3 |
Data from ChEMBL 36 via Core Engine