Compound Detail
CHEMBL200099
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CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL200099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USHRPXXEHVORLX-QCUYGVNKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.0
MW (Da)
1.87
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.12 | 7.12 | 75.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.37 | 6.37 | 429.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.5 | nM | 8.6 | Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CH... | 16392812 |
| Adenosine receptor A1 | Ki | = | 75.8 | nM | 7.12 | Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO ce... | 16392812 |
| Adenosine receptor A2a | Ki | = | 429.0 | nM | 6.37 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in H... | 16392812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392812 | 10.1021/jm050595e | Adenosine receptor A3 | 2 |
| 16392812 | 10.1021/jm050595e | Adenosine receptor A1 | 1 |
| 16392812 | 10.1021/jm050595e | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine