Compound Detail
CHEMBL69446
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Basic Information
| ChEMBL ID | CHEMBL69446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAXGBZDYGZBRBQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
86.1
MW (Da)
-0.67
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Nitric oxide synthase 1 CHEMBL4719 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 4.02 | 4.01 | 95300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of inducible nitric oxide synthase (iNOS) in mice | 14698148 |
| Nitric oxide synthase 1 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of neuronal nitric oxide synthase (nNOS) in mice | 14698148 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 95300.0 | nM | 4.02 | Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was... | 10377228 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 99500.0 | nM | 4.0 | Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was... | 10377228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377228 | 10.1021/jm980721x | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 14698148 | 10.1016/j.bmcl.2003.11.010 | Nitric oxide synthase, inducible | 1 |
| 14698148 | 10.1016/j.bmcl.2003.11.010 | Nitric oxide synthase 1 | 1 |
| 14698148 | 10.1016/j.bmcl.2003.11.010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine