Compound Detail
CHEMBL4544530
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Basic Information
| ChEMBL ID | CHEMBL4544530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGVSEHBIFYLRCF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.3
MW (Da)
2.14
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Ki 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.77 | 6.77 | 171.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 171.0 | nM | 6.77 | Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... | 30808606 |
| Adenosine receptor A2a | Ki | = | 30000.0 | nM | 4.52 | Displacement of [3H]CCPA from rat adenosine A2a receptor | 30808606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A1 | 2 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A2a | 2 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A2b | 2 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A3 | 2 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Amine oxidase [flavin-containing] A | 2 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine