Compound Detail
CHEMBL3408773
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Basic Information
| ChEMBL ID | CHEMBL3408773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPGRHGPHWFRJGI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
2.51
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.95 | 6.95 | 111.5 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.47 | 4.47 | 33800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 111.5 | nM | 6.95 | Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as potentiation of pac... | 27750197 |
| Prostaglandin G/H synthase 2 | IC50 | = | 33800.0 | nM | 4.47 | Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH... | 25549551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27750197 | 10.1016/j.ejmech.2016.09.070 | Unchecked | 2 |
| 25549551 | 10.1016/j.ejmech.2014.12.039 | Prostaglandin G/H synthase 1 | 1 |
| 25549551 | 10.1016/j.ejmech.2014.12.039 | Prostaglandin G/H synthase 2 | 1 |
| 25549551 | 10.1016/j.ejmech.2014.12.039 | Unchecked | 1 |
| 25549551 | 10.1016/j.ejmech.2014.12.039 | Rattus norvegicus | 1 |
| 25549551 | 10.1016/j.ejmech.2014.12.039 | Mus musculus | 1 |
| 27750197 | 10.1016/j.ejmech.2016.09.070 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine