Compound Detail
CHEMBL5424786
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Cc1c(OCCN2CC(CF)C2)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5424786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFQOQCQVFRGWOZ-QLPUUCHCSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.95
ALogP
4
HBA
2
HBD
68.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.0 | 8.8 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.3 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 36727211 |
| Estrogen receptor | IC50 | = | 2.512 | nM | 8.6 | Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... | 36727211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Estrogen receptor | 5 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | ADMET | 2 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine