Compound Detail
CHEMBL73572
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Basic Information
| ChEMBL ID | CHEMBL73572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKHORWCUMZIORR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
371.8
MW (Da)
4.02
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.4 | 5.4 | 4021.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.25 | 5.25 | 5670.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... | 10956194 |
| Cannabinoid receptor 2 | Ki | = | 4021.0 | nM | 5.4 | Evaluated for binding affinity against recombinant human peripheral cannabinoid ... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 5670.0 | nM | 5.25 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Prostaglandin G/H synthase 1 | IC50 | = | 33000.0 | nM | 4.48 | In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) ... | 10956194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C2 | 2 |
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 2 | 1 |
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 1 | 1 |
| 10956194 | 10.1021/jm000004e | Cyclooxygenase | 1 |
| - | 10.1016/0960-894X(96)00426-X | Cannabinoid receptor 2 | 1 |
| - | 10.1016/0960-894X(96)00426-X | Cannabinoid receptor 1 | 1 |
| 19144452 | 10.1016/j.ejmech.2008.11.012 | Unchecked | 1 |
| 23432095 | 10.1021/jm3017656 | Unchecked | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine