Compound Detail
CHEMBL2071050
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Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)Nc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2071050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMHJQSIHJVFMKF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2078766 |
| Active Moiety | CHEMBL2078766 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
2.48
ALogP
10
HBA
3
HBD
160.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.68
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.89 | 5.89 | 1299.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.73 | 5.73 | 1856.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.49 | 5.49 | 3235.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C... | 22568637 |
| Adenosine receptor A3 | IC50 | = | 82.0 | nM | 7.09 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22568637 |
| Adenosine receptor A1 | Ki | = | 1299.0 | nM | 5.89 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22568637 |
| Adenosine receptor A2a | Ki | = | 1856.0 | nM | 5.73 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... | 22568637 |
| Adenosine receptor A2b | IC50 | = | 3235.0 | nM | 5.49 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 22568637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22568637 | 10.1021/jm300323t | Adenosine receptor A3 | 2 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A1 | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A2a | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine