Compound Detail
CHEMBL516764
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Basic Information
| ChEMBL ID | CHEMBL516764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDIFIRUKOSADNL-FXAWDEMLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.0
MW (Da)
2.48
ALogP
5
HBA
3
HBD
66.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.41 | 6.41 | 393.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.64 | 4.64 | 22800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 393.0 | nM | 6.41 | Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c... | 19125620 |
| Nitric oxide synthase, inducible | Ki | = | 22800.0 | nM | 4.64 | Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin... | 19125620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19125620 | 10.1021/jm801220a | Unchecked | 2 |
| 19125620 | 10.1021/jm801220a | Nitric oxide synthase 1 | 1 |
| 19125620 | 10.1021/jm801220a | Nitric oxide synthase 3 | 1 |
| 19125620 | 10.1021/jm801220a | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine