Compound Detail
CHEMBL600008
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Basic Information
| ChEMBL ID | CHEMBL600008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXOGXZAXERYOTC-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.05
ALogP
4
HBA
1
HBD
69.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.97
IC50 1 meas. best 5.3
Ki 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.28 | 6.28 | 530.0 | 1 |
| Fibrinogen beta chain CHEMBL2048 | IC50 | 5.3 | 5.3 | 4979.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163 | EC50 | 4.97 | 4.97 | 10670.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 CHEMBL2095162 | EC50 | 4.7 | 4.7 | 20180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 530.0 | nM | 6.28 | Inhibition of human adenosine 2A receptor | 20095623 |
| Fibrinogen beta chain | IC50 | = | 4979.0 | nM | 5.3 | PubChem BioAssay. Fluorescence polarization-based biochemical high throughput do... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 | EC50 | = | 10670.0 | nM | 4.97 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 | EC50 | = | 20180.0 | nM | 4.7 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20095623 | 10.1021/jm901647p | Adenosine receptor A2a | 2 |
Data from ChEMBL 36 via Core Engine