Compound Detail
CHEMBL2403544
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Basic Information
| ChEMBL ID | CHEMBL2403544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHPXBIHGMIGWRA-JCMHNJIXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.9
MW (Da)
5.26
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.59 | 4.465 | 25460.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of ovine COX-2 assessed as using arachidonic acid as substrate preinc... | 23735281 |
| PC-3 | IC50 | = | 25460.0 | nM | 4.59 | Antiproliferative activity against human PC3 cells expressing PCDNA after 72 hrs... | 23735281 |
| PC-3 | IC50 | = | 45750.0 | nM | 4.34 | Antiproliferative activity against human PC3 cells expressing SKP2 after 72 hrs ... | 23735281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23735281 | 10.1016/j.ejmech.2013.04.062 | PC-3 | 3 |
| 23735281 | 10.1016/j.ejmech.2013.04.062 | Prostaglandin G/H synthase 2 | 2 |
| 23735281 | 10.1016/j.ejmech.2013.04.062 | Prostaglandin G/H synthase 1 | 1 |
| 23735281 | 10.1016/j.ejmech.2013.04.062 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine