Compound Detail
CHEMBL4439593
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Basic Information
| ChEMBL ID | CHEMBL4439593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLZOXDIZMGUNRB-LOWVWBTDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
369.9
MW (Da)
4.07
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.69 | 7.69 | 20.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 20.6 | nM | 7.69 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| Adenosine receptor A1 | Ki | = | 1050.0 | nM | 5.98 | Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... | 30568760 |
| Histamine H2 receptor | Ki | = | 3640.0 | nM | 5.44 | Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells aft... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | Histamine H2 receptor | 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