Compound Detail
CHEMBL1370747
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Basic Information
| ChEMBL ID | CHEMBL1370747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZRHOWNFGASHMN-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
2.79
ALogP
4
HBA
1
HBD
64.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.94
Kd 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.94 | 6.935 | 115.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.57 | 6.565 | 270.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Kd | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 115.0 | nM | 6.94 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | Ki | = | 117.49 | nM | 6.93 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 22220592 |
| Adenosine receptor A1 | Ki | = | 270.0 | nM | 6.57 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A1 | Ki | = | 275.42 | nM | 6.56 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22220592 |
| Adenosine receptor A2a | Kd | = | 10000.0 | nM | 5.0 | Binding affinity to adenosine A2A receptor by surface plasmon resonance | 22220592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22220592 | 10.1021/jm201376w | Adenosine receptor A2a | 2 |
| 22220592 | 10.1021/jm201376w | Adenosine receptor A1 | 1 |
| 22220592 | 10.1021/jm201376w | Liver microsomes | 1 |
| 22220592 | 10.1021/jm201376w | No relevant target | 1 |
| 22220592 | 10.1021/jm201376w | Plasma | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 781244 | 10.1021/jm00228a024 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine