Compound Detail
CHEMBL1643120
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Basic Information
| ChEMBL ID | CHEMBL1643120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVUUCSMDDBUOOH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
3.05
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.15
Ki 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.15 | 6.65 | 70.7 | 3 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.07 | 5.07 | 8510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 70.7 | nM | 7.15 | Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infect... | 27244485 |
| Amine oxidase [flavin-containing] B | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insec... | 21194943 |
| Amine oxidase [flavin-containing] B | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hy... | 21696156 |
| Adenosine receptor A2b | Ki | = | 8510.0 | nM | 5.07 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 22703703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A2b | 2 |
| 21194943 | 10.1016/j.bmcl.2010.11.128 | Amine oxidase [flavin-containing] B | 1 |
| 21194943 | 10.1016/j.bmcl.2010.11.128 | Amine oxidase [flavin-containing] A | 1 |
| 21194943 | 10.1016/j.bmcl.2010.11.128 | Unchecked | 1 |
| 21696156 | 10.1021/jm2004267 | Amine oxidase [flavin-containing] B | 1 |
| 21696156 | 10.1021/jm2004267 | Unchecked | 1 |
| 21696156 | 10.1021/jm2004267 | Amine oxidase [flavin-containing] A | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A1 | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A2a | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Unchecked | 1 |
| 27244485 | 10.1021/acs.jmedchem.6b00527 | Amine oxidase [flavin-containing] B | 1 |
| 27244485 | 10.1021/acs.jmedchem.6b00527 | Amine oxidase [flavin-containing] A | 1 |
| 27244485 | 10.1021/acs.jmedchem.6b00527 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine