Compound Detail
CHEMBL4635493
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CCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL4635493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJYIQQTZNGFHGR-XGCWNURASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
6.00
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.19 | 10.19 | 0.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.065 | nM | 10.19 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 32551022 |
| MCF7 | IC50 | = | 1.5 | nM | 8.82 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 32551022 |
| Unchecked | IC50 | = | 2.82 | nM | 8.55 | LanthaScreen Competitive Binding Assay: Compounds were screened for their abilit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551022 | 10.1021/acsmedchemlett.0c00224 | Estrogen receptor | 2 |
| 32551022 | 10.1021/acsmedchemlett.0c00224 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine