Compound Detail
CHEMBL5189274
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COc1cc(Nc2nc(CNCC3CCN(C)CC3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5189274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEEPNOPDXUGEBT-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.83
ALogP
8
HBA
3
HBD
96.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.64
IC50 2 meas. best 8.56
Ki 2 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.95 | 6.95 | 112.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.64 | 6.64 | 229.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 6.56 | 6.4 | 275.4 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.13 | 6.13 | 741.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 2.754 | nM | 8.56 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A1 | IC50 | = | 4.677 | nM | 8.33 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A3 | Ki | = | 112.2 | nM | 6.95 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A1 | Kd | = | 229.09 | nM | 6.64 | Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A3 | Kd | = | 275.42 | nM | 6.56 | Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A3 | Kd | = | 575.44 | nM | 6.24 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A1 | Ki | = | 741.31 | nM | 6.13 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A3 | 8 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A1 | 8 |
Data from ChEMBL 36 via Core Engine