Compound Detail
CHEMBL4556578
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4556578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQRBKPRTQRCLHW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.8
MW (Da)
2.16
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.86
IC50 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.37 | 6.37 | 425.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.26 | 6.26 | 553.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.54 | 5.54 | 2910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 138.0 | nM | 6.86 | Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liqui... | 27658798 |
| Amine oxidase [flavin-containing] B | IC50 | = | 425.0 | nM | 6.37 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 27658798 |
| Adenosine receptor A1 | Ki | = | 553.0 | nM | 6.26 | Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane b... | 27658798 |
| Adenosine receptor A2a | Ki | = | 2910.0 | nM | 5.54 | Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measur... | 27658798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27658798 | 10.1016/j.bmc.2016.09.003 | Adenosine receptor A1 | 2 |
| 27658798 | 10.1016/j.bmc.2016.09.003 | Adenosine receptor A2b | 2 |
| 27658798 | 10.1016/j.bmc.2016.09.003 | Adenosine receptor A3 | 2 |
| 27658798 | 10.1016/j.bmc.2016.09.003 | Amine oxidase [flavin-containing] B | 1 |
| 27658798 | 10.1016/j.bmc.2016.09.003 | Amine oxidase [flavin-containing] A | 1 |
| 27658798 | 10.1016/j.bmc.2016.09.003 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine