Compound Detail
CHEMBL2312988
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Basic Information
| ChEMBL ID | CHEMBL2312988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZMIPZLRKFEGIA-RMKNXTFCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
2.53
ALogP
6
HBA
0
HBD
58.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Ki 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.51 | 6.51 | 306.9 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.86 | 5.86 | 1368.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 306.9 | nM | 6.51 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 23281824 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human MAOA after 1 hr by luminescence assay | 23281824 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1368.0 | nM | 5.86 | Inhibition of human MAOB after 1 hr by luminescence assay | 23281824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23281824 | 10.1021/jm301686s | Amine oxidase [flavin-containing] A | 1 |
| 23281824 | 10.1021/jm301686s | Amine oxidase [flavin-containing] B | 1 |
| 23281824 | 10.1021/jm301686s | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine