Compound Detail
CHEMBL4546937
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Basic Information
| ChEMBL ID | CHEMBL4546937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJBSNCPQNNTTRY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
4.12
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.92 | 5.92 | 1190.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.76 | 5.76 | 1750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 13.0 | nM | 7.89 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| Histamine H2 receptor | Ki | = | 520.0 | nM | 6.28 | Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells aft... | 30568760 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1190.0 | nM | 5.92 | Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in Flp-In-... | 30568760 |
| Adenosine receptor A1 | Ki | = | 1750.0 | nM | 5.76 | Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 2 |
| 30568760 | 10.1039/C8MD00317C | Histamine H2 receptor | 1 |
| 30568760 | 10.1039/C8MD00317C | 5-hydroxytryptamine receptor 2C | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2b | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine