Compound Detail
CHEMBL4062639
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Basic Information
| ChEMBL ID | CHEMBL4062639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVTRYBJMAVPTHT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
4.28
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 5.52 | 5.52 | 3012.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 4.71 | 4.71 | 19415.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 44.0 | nM | 7.36 | Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as... | 29091437 |
| Nitric oxide synthase 1 | Ki | = | 83.0 | nM | 7.08 | Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine ... | 29091437 |
| Nitric oxide synthase, inducible | Ki | = | 3012.0 | nM | 5.52 | Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-argini... | 29091437 |
| Nitric oxide synthase 3 | Ki | = | 19415.0 | nM | 4.71 | Inhibition of human endothelial NOS expressed in Escherichia coli using L-argini... | 29091437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29091437 | 10.1021/acs.jmedchem.7b01356 | ADMET | 5 |
| 29091437 | 10.1021/acs.jmedchem.7b01356 | Unchecked | 3 |
| 29091437 | 10.1021/acs.jmedchem.7b01356 | Nitric oxide synthase 1 | 2 |
| 29091437 | 10.1021/acs.jmedchem.7b01356 | Nitric oxide synthase, inducible | 1 |
| 29091437 | 10.1021/acs.jmedchem.7b01356 | Nitric oxide synthase 3 | 1 |
| 29091437 | 10.1021/acs.jmedchem.7b01356 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine