Compound Detail
CHEMBL4531455
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Basic Information
| ChEMBL ID | CHEMBL4531455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRJCCSDUMJZHCP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
1.75
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.93
Ki 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.31 | 6.31 | 486.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 486.0 | nM | 6.31 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 30808606 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... | 30808606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30808606 | 10.1016/j.bmc.2019.02.004 | Amine oxidase [flavin-containing] A | 2 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A1 | 1 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A2a | 1 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A2b | 1 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Adenosine receptor A3 | 1 |
| 30808606 | 10.1016/j.bmc.2019.02.004 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine