Compound Detail
CHEMBL165372
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Basic Information
| ChEMBL ID | CHEMBL165372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSGURAYTCUVDQL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
163.1
MW (Da)
1.47
ALogP
3
HBA
1
HBD
71.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... | 24955776 |
| Nitric oxide synthase 1 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of NOS1 | 19679481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1995902 | 10.1021/jm00106a046 | Salmonella typhimurium | 1 |
| 1995902 | 10.1021/jm00106a046 | No relevant target | 1 |
| 19679481 | 10.1016/j.bmc.2009.07.067 | Nitric oxide synthase 1 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] A | 1 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] B | 1 |
| 26908025 | 10.1021/acs.jmedchem.5b01813 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
Data from ChEMBL 36 via Core Engine