Compound Detail
CHEMBL559581
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Basic Information
| ChEMBL ID | CHEMBL559581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIJJYGUDEMYDMJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
387.3
MW (Da)
5.32
ALogP
5
HBA
0
HBD
66.0
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
EC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at progesterone receptor in human T47D cells by alkaline phosph... | 19376703 |
| Progesterone receptor | IC50 | = | 32.0 | nM | 7.5 | Binding affinity to progesterone receptor ligand binding domain by fluorimetric ... | 19376703 |
| Cytochrome P450 2C19 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of CYP2C19 | 19376703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19376703 | 10.1016/j.bmcl.2009.03.146 | Progesterone receptor | 3 |
| 19376703 | 10.1016/j.bmcl.2009.03.146 | Unchecked | 1 |
| 19376703 | 10.1016/j.bmcl.2009.03.146 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine