Compound Detail
CHEMBL5396127
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(NCCNCCCF)c2)N1CC1(F)COC1
Basic Information
| ChEMBL ID | CHEMBL5396127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHENSOMXPCUMFT-NIYFSFCBSA-N |
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.60
ALogP
4
HBA
3
HBD
52.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.7 | 7.4533 | 19.9 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.038 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 19.95 | nM | 7.7 | Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... | 36727211 |
| Estrogen receptor | IC50 | = | 34.0 | nM | 7.47 | ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 34.0 | nM | 7.47 | Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... | - |
| Estrogen receptor | IC50 | = | 34.0 | nM | 7.47 | ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 49.0 | nM | 7.31 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 50.12 | nM | 7.3 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 36727211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Estrogen receptor | 3 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | ADMET | 2 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine