Compound Detail
CHEMBL5198828
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Cc1cc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)ccc1OCCN1CCC=C(C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL5198828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYQAEJHFGLDXRT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.75
ALogP
9
HBA
4
HBD
135.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 7.34 | 7.34 | 45.4 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.84 | 6.84 | 143.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 32.34 | nM | Homo sapiens |
| Ka | 25.52 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 45.43 | nM | 7.34 | Antagonist activity at ERbeta (unknown origin) | 34710747 |
| Estrogen receptor | IC50 | = | 143.93 | nM | 6.84 | Antagonist activity at ERalpha (unknown origin) | 34710747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor | 3 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor beta | 3 |
Data from ChEMBL 36 via Core Engine