Compound Detail
CHEMBL4862453
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)(F)CO
Basic Information
| ChEMBL ID | CHEMBL4862453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWLZQHICTWOIKR-PUAOIOHZSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.77
ALogP
4
HBA
4
HBD
63.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.03
EC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.03 | 9.475 | 0.1 | 2 |
| MCF7 CHEMBL387 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.093 | nM | 10.03 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| MCF7 | EC50 | = | 0.6 | nM | 9.22 | Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... | 34251202 |
| Estrogen receptor | IC50 | = | 1.2 | nM | 8.92 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | 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