Compound Detail
CHEMBL5075285
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CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc5ccc(/C=C/C6=[N+]7C(=Cc8ccc(-c9cccs9)n8[B-]7(F)F)C=C6)cc5)(CC3)CC4)nc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL5075285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKNRJXJOVAUZEB-SDNWHVSQSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1118.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 8.93
Ki 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 8.93 | 8.72 | 1.2 | 2 |
| Adenosine receptor A2b CHEMBL255 | Kd | 8.11 | 8.11 | 7.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | Kd | 7.55 | 7.55 | 28.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 6.87 | 6.87 | 134.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.2884 | nM | 9.54 | Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-C... | 33724031 |
| Adenosine receptor A1 | Kd | = | 1.175 | nM | 8.93 | Binding affinity to NLuc human A1 adenosine receptor expressed in HEK293-A cells... | 33724031 |
| Adenosine receptor A1 | Kd | = | 3.09 | nM | 8.51 | Binding affinity to NanoLuc-human A1 adenosine receptor expressed in HEK293-A ce... | 33724031 |
| Adenosine receptor A2b | Kd | = | 7.762 | nM | 8.11 | Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cell... | 33724031 |
| Adenosine receptor A2a | Kd | = | 28.18 | nM | 7.55 | Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cell... | 33724031 |
| Adenosine receptor A3 | Kd | = | 134.9 | nM | 6.87 | Binding affinity to NLuc human A3 adenosine receptor expressed in HEK293-A cells... | 33724031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33724031 | 10.1021/acs.jmedchem.0c02067 | Adenosine receptor A1 | 8 |
| 33724031 | 10.1021/acs.jmedchem.0c02067 | Adenosine receptor A2a | 2 |
| 33724031 | 10.1021/acs.jmedchem.0c02067 | Adenosine receptor A2b | 2 |
| 33724031 | 10.1021/acs.jmedchem.0c02067 | Adenosine receptor A3 | 2 |
Data from ChEMBL 36 via Core Engine