Compound Detail
CHEMBL4756497
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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL4756497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWCNMGHVEYTYJN-DXPJPUQTSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
5.21
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.9
EC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.9 | 9.38 | 0.1 | 4 |
| MCF7 CHEMBL387 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.008 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.1259 | nM | 9.9 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... | 32910656 |
| Estrogen receptor | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hr... | 34251202 |
| MCF7 | EC50 | = | 0.8 | nM | 9.1 | Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... | 34251202 |
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... | 32910656 |
| Estrogen receptor | IC50 | = | 1.2 | nM | 8.92 | ERalpha binding assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910656 | 10.1021/acs.jmedchem.0c01163 | Estrogen receptor | 5 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | ADMET | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | ADMET | 2 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | No relevant target | 1 |
| 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