Compound Detail
CHEMBL3904408
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Basic Information
| ChEMBL ID | CHEMBL3904408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKZQUSYQWOCDQS-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
3.55
ALogP
8
HBA
2
HBD
99.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.02
Ki 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 10.02 | 10.02 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.04 | 7.04 | 92.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.34 | 6.34 | 452.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 0.095 | nM | 10.02 | Antagonist activity against human adenosine A2A receptor expressed in CHO cells ... | 27933962 |
| Adenosine receptor A1 | Ki | = | 8.16 | nM | 8.09 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 27933962 |
| Adenosine receptor A3 | Ki | = | 92.0 | nM | 7.04 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 27933962 |
| Adenosine receptor A2b | IC50 | = | 452.0 | nM | 6.34 | Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells ... | 27933962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A2a | 8 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A2a | 4 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | NON-PROTEIN TARGET | 3 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A1 | 2 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A3 | 2 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A2b | 2 |
Data from ChEMBL 36 via Core Engine