Compound Detail
CHEMBL452135
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Basic Information
| ChEMBL ID | CHEMBL452135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMTPCMBHMTUVHF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
124.2
MW (Da)
-0.07
ALogP
3
HBA
2
HBD
67.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 12000.0 | nM | 4.92 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine