Compound Detail
CHEMBL4102437
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Basic Information
| ChEMBL ID | CHEMBL4102437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWNBTQOAUHVIAX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.5
MW (Da)
3.12
ALogP
4
HBA
1
HBD
65.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.63 | 6.63 | 232.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.79 | 4.79 | 16373.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 232.0 | nM | 6.63 | Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as... | 29091437 |
| Nitric oxide synthase, inducible | Ki | = | 16373.0 | nM | 4.79 | Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-argini... | 29091437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine