Compound Detail
CHEMBL526688
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Basic Information
| ChEMBL ID | CHEMBL526688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWCMAGONQJHIJZ-LPHOPBHVSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
373.9
MW (Da)
2.14
ALogP
5
HBA
4
HBD
75.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.21 | 7.315 | 6.1 | 2 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 7.02 | 7.02 | 95.2 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 4.36 | 4.36 | 44110.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.02 | 4.02 | 95180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 0.25 | nM | 9.6 | Inhibition of nNOS | 19296678 |
| Unchecked | Ki | = | 6.1 | nM | 8.21 | Inhibition of nNOS Asp597Asn/Met336Val double mutant | 19296678 |
| Nitric oxide synthase 3 | Ki | = | 95.2 | nM | 7.02 | Inhibition of eNOS | 19296678 |
| Nitric oxide synthase, inducible | Ki | = | 250.0 | nM | 6.6 | Inhibition of mouse recombinant iNOS | 20958055 |
| Unchecked | Ki | = | 381.0 | nM | 6.42 | Ratio of Ki for eNOS to Ki for nNOS | 19296678 |
| Nitric oxide synthase 1 | Ki | = | 44110.0 | nM | 4.36 | Inhibition of rat recombinant nNOS | 20958055 |
| Nitric oxide synthase 3 | Ki | = | 95180.0 | nM | 4.02 | Inhibition of bovine recombinant eNOS | 20958055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19296678 | 10.1021/jm900007a | Unchecked | 2 |
| 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, inducible | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase 3 | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine