Compound Detail
CHEMBL486893
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CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL486893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKQSGKOYMDGWTQ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
1.73
ALogP
9
HBA
2
HBD
142.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.97
IC50 1 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.63 | 7.63 | 23.4 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.95 | 6.95 | 112.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.35 | 6.35 | 443.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.06 | nM | 8.97 | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... | 19569717 |
| Adenosine receptor A2b | IC50 | = | 23.4 | nM | 7.63 | Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed a... | 19569717 |
| Adenosine receptor A1 | Ki | = | 79.4 | nM | 7.1 | Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor | 19569717 |
| Adenosine receptor A2a | Ki | = | 112.0 | nM | 6.95 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 19569717 |
| Adenosine receptor A1 | Ki | = | 443.0 | nM | 6.35 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 19569717 |
| Adenosine receptor A2a | Ki | = | 590.0 | nM | 6.23 | Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor | 19569717 |
| Adenosine receptor A3 | Ki | = | 17600.0 | nM | 4.75 | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... | 19569717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19569717 | 10.1021/jm900413e | Adenosine receptor A1 | 2 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2a | 2 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2b | 2 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine