Compound Detail
CHEMBL1806759
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Basic Information
| ChEMBL ID | CHEMBL1806759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCVDCQUBUORXOS-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.8
MW (Da)
1.20
ALogP
7
HBA
0
HBD
71.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.32
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.87 | 5.87 | 1337.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.48 | 5.48 | 3310.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.76 | 4.76 | 17380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 48.0 | nM | 7.32 | Inhibition of recombinant human MAOB expressed in baculovirus infected insect ce... | 21621312 |
| Amine oxidase [flavin-containing] B | IC50 | = | 65.0 | nM | 7.19 | Inhibition of recombinant human MAOB expressed in baculovirus infected insect ce... | 21621312 |
| Amine oxidase [flavin-containing] A | Ki | = | 470.0 | nM | 6.33 | Inhibition of recombinant human MAOA expressed in baculovirus infected insect ce... | 21621312 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1337.0 | nM | 5.87 | Inhibition of recombinant human MAOA expressed in baculovirus infected insect ce... | 21621312 |
| Adenosine receptor A2a | Ki | = | 3310.0 | nM | 5.48 | Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane | 27721150 |
| Adenosine receptor A1 | Ki | = | 17380.0 | nM | 4.76 | Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane | 27721150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21621312 | 10.1016/j.ejmech.2011.05.014 | Amine oxidase [flavin-containing] B | 3 |
| 21621312 | 10.1016/j.ejmech.2011.05.014 | Amine oxidase [flavin-containing] A | 2 |
| 27721150 | 10.1016/j.ejmech.2016.09.072 | Unchecked | 2 |
| 21621312 | 10.1016/j.ejmech.2011.05.014 | Unchecked | 1 |
| 27721150 | 10.1016/j.ejmech.2016.09.072 | Adenosine receptor A2a | 1 |
| 27721150 | 10.1016/j.ejmech.2016.09.072 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine