Compound Detail
CHEMBL4862431
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC1(F)COC1
Basic Information
| ChEMBL ID | CHEMBL4862431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJJTVYOYFYQVHM-XGCWNURASA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
4.80
ALogP
4
HBA
1
HBD
40.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.6
EC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.6 | 8.9733 | 0.3 | 3 |
| MCF7 CHEMBL387 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.031 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.2512 | nM | 9.6 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 36727211 |
| MCF7 | EC50 | = | 0.6 | nM | 9.22 | Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... | 34251202 |
| Estrogen receptor | IC50 | = | 0.7943 | nM | 9.1 | Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... | 36727211 |
| Estrogen receptor | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hr... | 34251202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Estrogen receptor | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | ADMET | 2 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | No relevant target | 2 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | ADMET | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | MCF7 | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine