Compound Detail
CHEMBL272814
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Basic Information
| ChEMBL ID | CHEMBL272814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHLPDZBPFLUWAN-JEDNCBNOSA-N |
| Parent Compound | CHEMBL1182916 |
| Active Moiety | CHEMBL1182916 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
203.2
MW (Da)
-1.78
ALogP
4
HBA
5
HBD
125.8
PSA (Ų)
0.15
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.54
Ki 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 4.79 | 4.79 | 16400.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Kd | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 16400.0 | nM | 4.79 | Inhibition of full length iNOS by high-throughput oxymyoglobin assay | 18220331 |
| Nitric oxide synthase, inducible | Kd | = | 29000.0 | nM | 4.54 | Binding affinity to truncated iNOS construct (1-490) by spectral assay | 18220331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18220331 | 10.1021/jm701119v | Nitric oxide synthase, inducible | 2 |
Data from ChEMBL 36 via Core Engine