Compound Detail
CHEMBL405231
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Basic Information
| ChEMBL ID | CHEMBL405231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOEABACYRKOQKC-WCCKRBBISA-N |
| Parent Compound | CHEMBL1185292 |
| Active Moiety | CHEMBL1185292 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
189.2
MW (Da)
-2.04
ALogP
4
HBA
5
HBD
139.8
PSA (Ų)
0.11
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.89
Ki 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | Kd | 5.89 | 5.89 | 1300.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Kd | = | 1300.0 | nM | 5.89 | Binding affinity to truncated iNOS construct (1-490) by spectral assay | 18220331 |
| Nitric oxide synthase, inducible | Ki | = | 2200.0 | nM | 5.66 | Inhibition of full length iNOS by high-throughput oxymyoglobin assay | 18220331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18220331 | 10.1021/jm701119v | Nitric oxide synthase, inducible | 3 |
Data from ChEMBL 36 via Core Engine