Compound Detail
CHEMBL418684
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Basic Information
| ChEMBL ID | CHEMBL418684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXAZIQYAFRPNHY-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
5.13
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.73
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
EC50 2 meas. best 7.59
Ki 2 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | Ki | 7.87 | 7.87 | 13.5 | 2 |
| Progesterone receptor CHEMBL208 | EC50 | 7.59 | 7.1 | 25.4 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 6.19 | 6.19 | 644.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 5.52 | 5.52 | 3026.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | Ki | = | 13.5 | nM | 7.87 | Binding towards human progesterone receptor | 12781198 |
| Progesterone receptor | Ki | = | 13.49 | nM | 7.87 | Displacement of [3H]progesterone from Progesterone receptor | 16821785 |
| Progesterone receptor | EC50 | = | 25.4 | nM | 7.59 | Effective concentration for antagonistic activity towards human progesterone in ... | 12781198 |
| Progesterone receptor | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human progesterone in T47D human breast cancer cell | 12781198 |
| Progesterone receptor | EC50 | = | 244.0 | nM | 6.61 | Effective concentration for human progesterone in T47D human breast cancer cell | 12781198 |
| Androgen receptor | IC50 | = | 644.0 | nM | 6.19 | Inhibition of antagonist activity towards human Androgen receptor | 12781198 |
| Glucocorticoid receptor | IC50 | = | 3026.0 | nM | 5.52 | Inhibition of antagonist activity towards glucocorticoid (hGR) receptor | 12781198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12781198 | 10.1016/s0960-894x(03)00256-7 | Progesterone receptor | 7 |
| 12781198 | 10.1016/s0960-894x(03)00256-7 | Androgen receptor | 2 |
| 12781198 | 10.1016/s0960-894x(03)00256-7 | Glucocorticoid receptor | 2 |
| 12781198 | 10.1016/s0960-894x(03)00256-7 | Estrogen receptor | 2 |
| 12781198 | 10.1016/s0960-894x(03)00256-7 | Mineralocorticoid receptor | 2 |
| 16821785 | 10.1021/jm060234e | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine