Compound Detail
CHEMBL5562607
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5562607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBTTWYWMPMZJMW-HWLUPWGYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1138.3
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.77 | 5.5567 | 1700.0 | 3 |
| Aromatase CHEMBL1978 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity to human ERalpha assessed as inhibition constant incubated unde... | 38809993 |
| MCF7 | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human resistant MCF7 cells harboring ERalpha ... | 38809993 |
| MCF7 | IC50 | = | 2300.0 | nM | 5.64 | Anti-proliferative activity against ERalpha positive human MCF7 cells incubated ... | 38809993 |
| Aromatase | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by f... | 38809993 |
| MCF7 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human resistant MCF7 cells harboring EGFR ass... | 38809993 |
| Estrogen receptor beta | Ki | = | 39000.0 | nM | 4.41 | Binding affinity to human ERbeta assessed as inhibition constant incubated under... | 38809993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38809993 | 10.1021/acs.jmedchem.4c00196 | MCF7 | 4 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Estrogen receptor | 2 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Estrogen receptor beta | 2 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Unchecked | 2 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | MCF-10A | 1 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | Aromatase | 1 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | von Hippel-Lindau disease tumor suppressor/Estrogen receptor | 1 |
| 38809993 | 10.1021/acs.jmedchem.4c00196 | von Hippel-Lindau disease tumor suppressor/Aromatase | 1 |
Data from ChEMBL 36 via Core Engine