Compound Detail
CHEMBL142868
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Basic Information
| ChEMBL ID | CHEMBL142868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTZHSBVHIKMMIM-GZHXFNRCSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
4.43
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.05
IC50 1 meas. best 5.1
Kd 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.05 | 6.05 | 887.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.64 | 5.64 | 2290.9 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.33 | 5.33 | 4650.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.04 | 5.04 | 9230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 887.0 | nM | 6.05 | Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... | 8917655 |
| Unchecked | Kd | = | 2290.87 | nM | 5.64 | Potentiation of forskolin-induced CFTR deltaF508 mutant expressed in FRT cells c... | 22889557 |
| Adenosine receptor A1 | Ki | = | 4650.0 | nM | 5.33 | Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... | 8917655 |
| X-box-binding protein 1 | IC50 | = | 8000.0 | nM | 5.1 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Adenosine receptor A2a | Ki | = | 9230.0 | nM | 5.04 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... | 8917655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917655 | 10.1021/jm960457c | Adenosine receptor A1 | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A2a | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A3 | 1 |
| 8917655 | 10.1021/jm960457c | Unchecked | 1 |
| 20382537 | 10.1016/j.bmc.2010.03.038 | Unchecked | 1 |
| 20382537 | 10.1016/j.bmc.2010.03.038 | Voltage-dependent L-type calcium channel subunit alpha-1D | 1 |
| 20382537 | 10.1016/j.bmc.2010.03.038 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 22889557 | 10.1016/j.ejmech.2012.07.017 | Unchecked | 1 |
| 22889557 | 10.1016/j.ejmech.2012.07.017 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine