Compound Detail
CHEMBL3547106
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Basic Information
| ChEMBL ID | CHEMBL3547106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPTNPJCYGBTULC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
2.18
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 6.12 | 6.12 | 758.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 138.0 | nM | 6.86 | Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Prog... | - |
| Nitric oxide synthase 1 | Ki | = | 758.0 | nM | 6.12 | Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Prog... | - |
| Nitric oxide synthase, inducible | Ki | = | 1100.0 | nM | 5.96 | Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Prog... | - |
| Nitric oxide synthase 3 | Ki | = | 4000.0 | nM | 5.4 | Caco-2 Assay: Assays were performed at the NIMH Psychoactive Drug Screening Prog... | - |
Data from ChEMBL 36 via Core Engine