Compound Detail
CHEMBL520099
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Basic Information
| ChEMBL ID | CHEMBL520099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKYCIGLDNNHNNP-VKLKMBQZSA-N |
| Parent Compound | CHEMBL1187776 |
| Active Moiety | CHEMBL1187776 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
1.66
ALogP
5
HBA
4
HBD
75.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.26 | 6.26 | 551.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 551.0 | nM | 6.26 | Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c... | 19125620 |
| Nitric oxide synthase, inducible | Ki | = | 10600.0 | nM | 4.97 | 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