Compound Detail
CHEMBL3818649
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Basic Information
| ChEMBL ID | CHEMBL3818649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDIACSYIIWCGFI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
2.24
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 5.75 | 5.75 | 1768.0 | 2 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.74 | 4.74 | 18233.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 1768.0 | nM | 5.75 | Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... | 27050842 |
| Nitric oxide synthase 1 | Ki | = | 1768.0 | nM | 5.75 | Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... | - |
| Nitric oxide synthase, inducible | Ki | = | 18233.0 | nM | 4.74 | Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli us... | 27050842 |
| Nitric oxide synthase, inducible | Ki | = | 18233.0 | nM | 4.74 | Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27050842 | 10.1021/acs.jmedchem.6b00273 | Unchecked | 1 |
| 27050842 | 10.1021/acs.jmedchem.6b00273 | Nitric oxide synthase 3 | 1 |
| 27050842 | 10.1021/acs.jmedchem.6b00273 | Nitric oxide synthase, inducible | 1 |
| 27050842 | 10.1021/acs.jmedchem.6b00273 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine