Compound Detail
CHEMBL226390
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Basic Information
| ChEMBL ID | CHEMBL226390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYIVPCSPJJTWJA-SFYZADRCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
-2.12
ALogP
6
HBA
6
HBD
158.2
PSA (Ų)
0.10
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.26 | 4.26 | 55000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 220.0 | nM | 6.66 | Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nit... | 17239601 |
| Nitric oxide synthase, inducible | Ki | = | 55000.0 | nM | 4.26 | Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as n... | 17239601 |
| Nitric oxide synthase 3 | Ki | = | 68000.0 | nM | 4.17 | Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as ... | 17239601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17239601 | 10.1016/j.bmc.2007.01.001 | Unchecked | 2 |
| 17239601 | 10.1016/j.bmc.2007.01.001 | Nitric oxide synthase 1 | 1 |
| 17239601 | 10.1016/j.bmc.2007.01.001 | Nitric oxide synthase, inducible | 1 |
| 17239601 | 10.1016/j.bmc.2007.01.001 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine