Compound Detail
CHEMBL297685
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Basic Information
| ChEMBL ID | CHEMBL297685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPAMCBPWGRTOCP-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.41
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.01
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Adenosine receptor A2b CHEMBL2592 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9.8 | nM | 8.01 | Binding Affinity towards Adenosine A2A receptor expressed in HEK293 cells versus... | 11170626 |
| Adenosine receptor A1 | Ki | = | 20.0 | nM | 7.7 | Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus ... | 11170626 |
| Adenosine receptor A2b | IC50 | = | 63.0 | nM | 7.2 | Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expr... | 11170626 |
| Adenosine receptor A2b | IC50 | = | 420.0 | nM | 6.38 | Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose produc... | 11170626 |
| Adenosine receptor A3 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity towards adenosine A3 receptor expressed in HEK293 cells versus ... | 11170626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170626 | 10.1021/jm990499b | Adenosine receptor A2b | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 11170626 | 10.1021/jm990499b | Adenosine receptor A1 | 1 |
| 11170626 | 10.1021/jm990499b | Adenosine receptor A2a | 1 |
| 11170626 | 10.1021/jm990499b | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine