Compound Detail
CHEMBL174310
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Basic Information
| ChEMBL ID | CHEMBL174310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYBIKAPEJWFEAV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
2.60
ALogP
5
HBA
2
HBD
94.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 48.0 | nM | 7.32 | Inhibitory activity of compound against human inducible nitric oxide synthase | 12620067 |
| DLD-1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against synthesis of inducible nitric oxide synthase by DLD-... | 12620067 |
| Nitric oxide synthase 1 | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory activity against human neuronal nitric oxide synthase | 12620067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 12620067 | 10.1021/jm0255926 | Nitric oxide synthase, inducible | 1 |
| 12620067 | 10.1021/jm0255926 | Nitric oxide synthase 3 | 1 |
| 12620067 | 10.1021/jm0255926 | Nitric oxide synthase 1 | 1 |
| 12620067 | 10.1021/jm0255926 | DLD-1 | 1 |
| 12620067 | 10.1021/jm0255926 | Rattus norvegicus | 1 |
| 12620067 | 10.1021/jm0255926 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine