Compound Detail
CHEMBL252048
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CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL252048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWHLLTUJISZFDN-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
2.44
ALogP
9
HBA
2
HBD
140.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.26 | 8.1775 | 5.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]DPCPX to human A2B adenosine receptor derived from HEK cells... | 34019396 |
| Adenosine receptor A2b | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell m... | 18226896 |
| Adenosine receptor A2b | Ki | = | 7.0 | nM | 8.15 | Antagonist activity against human adenosine A2B receptor | 20537438 |
| Adenosine receptor A2b | Ki | = | 7.0 | nM | 8.15 | Displacement of 3H-ZM214385 from human Adenosine A2B receptor expressed in HEK29... | 26824742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Unchecked | 3 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A2b | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A1 | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A2a | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A3 | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A2b | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A2a | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A1 | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A3 | 1 |
| 26824742 | 10.1021/acs.jmedchem.5b01586 | Adenosine receptor A2b | 1 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine