Compound Detail
CHEMBL4075687
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Basic Information
| ChEMBL ID | CHEMBL4075687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMUJASMKVZSIID-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
2.76
ALogP
3
HBA
2
HBD
67.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.88
Ki 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 6.04 | 6.04 | 920.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13090.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.83 | 4.83 | 14910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 720.0 | nM | 6.14 | Non noncompetitive inhibition of soybean lipoxygenase preincubated for 5 mins fo... | 28669741 |
| Prostaglandin G/H synthase 2 | Ki | = | 920.0 | nM | 6.04 | Non noncompetitive inhibition of human COX-2 preincubated for 5 mins followed by... | 28669741 |
| Unchecked | IC50 | = | 13090.0 | nM | 4.88 | Inhibition of soybean lipoxygenase preincubated for 5 mins followed by linoleic ... | 28669741 |
| Prostaglandin G/H synthase 2 | IC50 | = | 14910.0 | nM | 4.83 | Inhibition of human COX-2 preincubated for 5 mins followed by arachidonic acid s... | 28669741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28669741 | 10.1016/j.bmc.2017.06.027 | No relevant target | 7 |
| 28669741 | 10.1016/j.bmc.2017.06.027 | Rattus norvegicus | 6 |
| 28669741 | 10.1016/j.bmc.2017.06.027 | Prostaglandin G/H synthase 2 | 2 |
| 28669741 | 10.1016/j.bmc.2017.06.027 | Unchecked | 2 |
| 28669741 | 10.1016/j.bmc.2017.06.027 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine