Compound Detail
CHEMBL496240
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Basic Information
| ChEMBL ID | CHEMBL496240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZWKMVRBQXNZKK-NSHDSACASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
2.29
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.24
IC50 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Ras-related C3 botulinum toxin substrate 1 CHEMBL6094 | EC50 | 6.24 | 6.24 | 574.0 | 1 |
| Cell division control protein 42 homolog CHEMBL6088 | EC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of human COX1 | 26994693 |
| Ras-related C3 botulinum toxin substrate 1 | EC50 | = | 574.0 | nM | 6.24 | Inhibition of Rac1 in human HeLa cells by Flow cytometric G-trap effector bindin... | 34236862 |
| Cell division control protein 42 homolog | EC50 | = | 1070.0 | nM | 5.97 | Inhibition of Cdc42 in human HeLa cells by Flow cytometric G-trap effector bindi... | 34236862 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1460.0 | nM | 5.84 | Inhibition of human COX2 | 26994693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236862 | 10.1021/acs.jmedchem.1c00410 | Ras-related C3 botulinum toxin substrate 1 | 1 |
| 34236862 | 10.1021/acs.jmedchem.1c00410 | Cell division control protein 42 homolog | 1 |
| 26994693 | 10.1016/j.ejmech.2016.01.055 | Rattus norvegicus | 1 |
| 26994693 | 10.1016/j.ejmech.2016.01.055 | Prostaglandin G/H synthase 2 | 1 |
| 26994693 | 10.1016/j.ejmech.2016.01.055 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine