Compound Detail
CHEMBL114500
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Basic Information
| ChEMBL ID | CHEMBL114500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZUVGMCKKLJAFX-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.68
ALogP
5
HBA
1
HBD
78.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.15 | 6.6667 | 71.0 | 3 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.22 | 5.2 | 6000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 71.0 | nM | 7.15 | In vitro inhibition of human Inducible nitric oxide synthase. | 15163211 |
| Nitric oxide synthase, inducible | IC50 | = | 74.0 | nM | 7.13 | Inhibition of human iNOS | 18849972 |
| Nitric oxide synthase, inducible | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human iNOS by whole cell assay | 18849972 |
| Nitric oxide synthase 1 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human nNOS | 18849972 |
| Nitric oxide synthase 1 | IC50 | = | 6600.0 | nM | 5.18 | In vitro inhibition of human neuronal nitric oxide synthase. | 15163211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 3 | 2 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase, inducible | 2 |
| 18849972 | 10.1038/nchembio.115 | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase, inducible | 1 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 1 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase 1 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase 3 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide sythases; iNOS & nNOS | 1 |
| 18849972 | 10.1038/nchembio.115 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine