Compound Detail
CHEMBL4845726
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C[C@@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
Basic Information
| ChEMBL ID | CHEMBL4845726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NESQDZKUKHWOLS-PVPMGCCUSA-N |
2
Targets
2
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
5.00
ALogP
4
HBA
3
HBD
54.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.15
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| MCF7 CHEMBL387 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9300.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 15.0 | 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 | = | 0.09 | nM | 10.05 | Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hr... | 34251202 |
| MCF7 | EC50 | = | 0.7 | nM | 9.15 | Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... | 34251202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251202 | 10.1021/acs.jmedchem.1c00847 | ADMET | 7 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | No relevant target | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine