Compound Detail
CHEMBL72613
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CO/C(=C\c1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2c[nH]cn2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL72613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKXZBOLWPFOSEE-BCHAQARBSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
2.32
ALogP
14
HBA
3
HBD
189.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.49
IC50 3 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.49 | 5.26 | 3260.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.16 | 5.16 | 6940.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.77 | 4.77 | 17100.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 3260.0 | nM | 5.49 | Displacement of [3H]CCPA from Adenosine A1 receptor of rat cortical membranes | 15084123 |
| Adenosine receptor A3 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of forskolin-stimulated cAMP accumulation in chinese hamster ovary ce... | 15084123 |
| Adenosine receptor A3 | Ki | = | 6940.0 | nM | 5.16 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... | 15084123 |
| Adenosine receptor A1 | Ki | = | 9450.0 | nM | 5.03 | Displacement of [3H]DPCPX from rat Adenosine A1 receptor of cortical membranes | 15084123 |
| Adenosine receptor A2a | Ki | = | 17100.0 | nM | 4.77 | Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes | 15084123 |
| Adenosine receptor A1 | IC50 | = | 23000.0 | nM | 4.64 | Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes w... | 15084123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084123 | 10.1021/jm031092g | Adenosine receptor A1 | 5 |
| 15084123 | 10.1021/jm031092g | Adenosine receptor A3 | 3 |
| 15084123 | 10.1021/jm031092g | Adenosine receptor A2a | 1 |
| 15084123 | 10.1021/jm031092g | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine