Compound Detail
CHEMBL510760
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Basic Information
| ChEMBL ID | CHEMBL510760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BETYXZSFUFTOLC-GXSJLCMTSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
-0.66
ALogP
5
HBA
4
HBD
89.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.43 | 6.7 | 36.7 | 2 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 6.41 | 6.41 | 388.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 6.38 | 6.38 | 416.7 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 4.23 | 4.23 | 58400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 0.388 | nM | 9.41 | Inhibition of nNOS | 19296678 |
| Unchecked | Ki | = | 36.7 | nM | 7.43 | Inhibition of nNOS Asp597Asn/Met336Val double mutant | 19296678 |
| Nitric oxide synthase, inducible | Ki | = | 388.0 | nM | 6.41 | Inhibition of mouse recombinant iNOS | 20958055 |
| Nitric oxide synthase 3 | Ki | = | 416.7 | nM | 6.38 | Inhibition of eNOS | 19296678 |
| Unchecked | Ki | = | 1068.0 | nM | 5.97 | Ratio of Ki for eNOS to Ki for nNOS | 19296678 |
| Nitric oxide synthase 1 | Ki | = | 58400.0 | nM | 4.23 | Inhibition of rat recombinant nNOS | 20958055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19296678 | 10.1021/jm900007a | Unchecked | 4 |
| 20958055 | 10.1021/jm100947x | Unchecked | 2 |
| 19296678 | 10.1021/jm900007a | Nitric oxide synthase 1 | 1 |
| 19296678 | 10.1021/jm900007a | Nitric oxide synthase 3 | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase 1 | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase 3 | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine