Compound Detail
CHEMBL5406802
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCCNCCCF)c2)N1CC1(F)COC1
Basic Information
| ChEMBL ID | CHEMBL5406802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAPOPIKHLWHYAM-NFQMXDRXSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.96
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.9 | 7.85 | 12.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.049 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 12.59 | nM | 7.9 | Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... | 36727211 |
| Estrogen receptor | IC50 | = | 15.85 | nM | 7.8 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 36727211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Estrogen receptor | 3 |
| 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