Compound Detail
CHEMBL4587951
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Basic Information
| ChEMBL ID | CHEMBL4587951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQEBSTGWBDEIFR-QWRGUYRKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
359.8
MW (Da)
2.79
ALogP
6
HBA
3
HBD
86.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.83 | 5.83 | 1490.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.73 | 5.73 | 1860.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.15 | 5.15 | 7070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 11.7 | nM | 7.93 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in Flp-In-... | 30568760 |
| Adenosine receptor A1 | Ki | = | 1490.0 | nM | 5.83 | Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... | 30568760 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 1860.0 | nM | 5.73 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cell by rad... | 30568760 |
| Adenosine receptor A2a | Ki | = | 7070.0 | nM | 5.15 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | 5-hydroxytryptamine receptor 2C | 1 |
| 30568760 | 10.1039/C8MD00317C | 5-hydroxytryptamine receptor 2B | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine