Compound Detail
CHEMBL2071051
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CN1CCN(C(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)CC1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2071051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USJVZWSGWXMRJB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2079181 |
| Active Moiety | CHEMBL2079181 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
1.22
ALogP
10
HBA
2
HBD
142.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.51
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.95 | 5.95 | 1123.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.89 | 5.89 | 1282.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.67 | 5.67 | 2144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C... | 22568637 |
| Adenosine receptor A3 | IC50 | = | 120.0 | nM | 6.92 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22568637 |
| Adenosine receptor A1 | Ki | = | 1123.0 | nM | 5.95 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22568637 |
| Adenosine receptor A2a | Ki | = | 1282.0 | nM | 5.89 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... | 22568637 |
| Adenosine receptor A2b | IC50 | = | 2144.0 | nM | 5.67 | 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