Compound Detail
CHEMBL3093311
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Basic Information
| ChEMBL ID | CHEMBL3093311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPSHMMIAEATEIY-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
0.95
ALogP
8
HBA
0
HBD
74.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.38
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.38 | 6.38 | 417.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.22 | 6.22 | 605.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.19 | 6.19 | 641.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.97 | 5.97 | 1060.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.36 | 5.36 | 4410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 417.0 | nM | 6.38 | Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cel... | 24139167 |
| Adenosine receptor A1 | Ki | = | 605.0 | nM | 6.22 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 24139167 |
| Adenosine receptor A2a | Ki | = | 641.0 | nM | 6.19 | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum | 24139167 |
| Adenosine receptor A1 | Ki | = | 1060.0 | nM | 5.97 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex | 24139167 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human MAO-B | 24139167 |
| Adenosine receptor A3 | Ki | = | 4410.0 | nM | 5.36 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... | 24139167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24139167 | 10.1016/j.bmc.2013.09.044 | Amine oxidase [flavin-containing] A | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2b | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2a | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A1 | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Amine oxidase [flavin-containing] B | 1 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine