Compound Detail
CHEMBL5440688
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Basic Information
| ChEMBL ID | CHEMBL5440688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGJOFCCBFCHEHK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
2.63
ALogP
3
HBA
0
HBD
25.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036 | Ki | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human nNOS assessed as inhibition constant measured after 5 mins | 36063653 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | Ki | = | 52000.0 | nM | 4.28 | Inhibition of human DDAH1 expressed using SMTC as substrate assessed as inhibiti... | 36063653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36063653 | 10.1016/j.bmc.2022.116970 | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | 3 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine