Compound Detail
CHEMBL452888
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Basic Information
| ChEMBL ID | CHEMBL452888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJIRQJMAFCLRDU-VOTSOKGWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
4.01
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
EC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of COX1 | 18487053 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 9500.0 | nM | 5.02 | Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b... | 28126440 |
| Unchecked | IC50 | = | 38800.0 | nM | 4.41 | Inhibition of TNFalpha induced NF-kappaB activation in human 293 cells after 24 ... | 18487053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28126440 | 10.1016/j.bmc.2017.01.005 | Nuclear factor erythroid 2-related factor 2 | 2 |
| 18487053 | 10.1016/j.bmc.2008.04.031 | Prostaglandin G/H synthase 1 | 1 |
| 18487053 | 10.1016/j.bmc.2008.04.031 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine