Compound Detail
CHEMBL5194905
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Cc1ccc2c(c1)cc([C@H]1C[C@H](n3nc(C)cc3CN)CN1C(=O)c1cnc3[nH]c(C)cc3c1)n2Cc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5194905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJMIMBZGIMDSPE-BHDXBOSCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
6.63
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | IC50 | 8.96 | 7.68 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | IC50 | = | 1.1 | nM | 8.96 | Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 26... | 35904556 |
| Nicotinamide N-methyltransferase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of NNMT in HEK293 cells measured after 20 to 24 hrs by RapidFire Mass... | 35904556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35904556 | 10.1021/acs.jmedchem.2c00919 | Nicotinamide N-methyltransferase | 2 |
| 35904556 | 10.1021/acs.jmedchem.2c00919 | Indolethylamine N-methyltransferase | 1 |
| 35904556 | 10.1021/acs.jmedchem.2c00919 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine