Compound Detail
CHEMBL1095999
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Basic Information
| ChEMBL ID | CHEMBL1095999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHOCZGQEVMEBSV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
2.53
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 10.0 | 10.0 | 0.1 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 9.4 | 9.4 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.1 | nM | 10.0 | Antagonist activity at adenosine A2A receptor | 20347304 |
| Adenosine receptor A2a | Ki | = | 0.1 | nM | 10.0 | Antagonist activity at human recombinant adenosine receptor A2a by cAMP assay | 24164628 |
| Adenosine receptor A1 | Ki | = | 0.4 | nM | 9.4 | Antagonist activity at adenosine A1 receptor | 20347304 |
| Adenosine receptor A1 | Ki | = | 0.4 | nM | 9.4 | Antagonist activity at human recombinant adenosine A1 receptor by cAMP assay | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20347304 | 10.1016/j.bmcl.2010.03.042 | Mus musculus | 1 |
| 20347304 | 10.1016/j.bmcl.2010.03.042 | ADMET | 1 |
| 20347304 | 10.1016/j.bmcl.2010.03.042 | Adenosine receptor A2a | 1 |
| 20347304 | 10.1016/j.bmcl.2010.03.042 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine