Compound Detail
CHEMBL5178058
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Basic Information
| ChEMBL ID | CHEMBL5178058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVTQUEREFMHYHS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.95
ALogP
8
HBA
4
HBD
107.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.11 | 7.11 | 77.5 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.08 | 7.08 | 83.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 86.0 | % | Rattus norvegicus |
| F | 90.0 | % | Rattus norvegicus |
| Ka | 0.07 | nM | Homo sapiens |
| Ka | 43.56 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.33 | nM | 9.48 | Antagonist activity at ERalpha (unknown origin) | 34710747 |
| MCF7 | IC50 | = | 0.41 | nM | 9.39 | Antiproliferative activity against human MCF7 cells | 34710747 |
| Ishikawa | IC50 | = | 0.47 | nM | 9.33 | Antiproliferative activity against human Ishikawa cells | 34710747 |
| Estrogen receptor beta | IC50 | = | 77.53 | nM | 7.11 | Antagonist activity at ERbeta (unknown origin) | 34710747 |
| MDA-MB-231 | IC50 | = | 83.67 | nM | 7.08 | Antiproliferative activity against human MDA-MB-231 cells | 34710747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor | 8 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MCF7 | 8 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Breast carcinoma cell | 6 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | ADMET | 4 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor beta | 3 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Unchecked | 2 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MDA-MB-231 | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MRC5 | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Progesterone receptor | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Ishikawa | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine