Compound Detail
CHEMBL4649161
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL4649161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKHIBYHLBQEIQK-XGCWNURASA-N |
3
Targets
7
Activities
2
Assay Types
13
PK Parameters
12
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.95
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.51
EC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.51 | 10.2133 | 0.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 9.18 | 9.18 | 0.7 | 2 |
| T47D CHEMBL614361 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| MCF7 CHEMBL387 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 13.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 19300.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 31.0 | % | Rattus norvegicus |
| F | 49.0 | % | Canis lupus familiaris |
| F | 28.0 | % | Macaca fascicularis |
| F | 31.0 | % | Rattus norvegicus |
| Fu | 0.001 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.031 | nM | 10.51 | Induction of ERalpha degradation in human T47D cells | 32551022 |
| Estrogen receptor | IC50 | = | 0.053 | nM | 10.28 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 32551022 |
| Estrogen receptor | IC50 | = | 0.14 | nM | 9.85 | Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hr... | 34251202 |
| MCF7 | IC50 | = | 0.66 | nM | 9.18 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 32551022 |
| MCF7 | IC50 | = | 0.66 | nM | 9.18 | Antiproliferation activity against human MCF7 cells assessed as reduction in cel... | 34425201 |
| T47D | IC50 | = | 0.69 | nM | 9.16 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | 32551022 |
| 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 |
| 32551022 | 10.1021/acsmedchemlett.0c00224 | Estrogen receptor | 6 |
| 32551022 | 10.1021/acsmedchemlett.0c00224 | ADMET | 6 |
| 32551022 | 10.1021/acsmedchemlett.0c00224 | MCF7 | 4 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | ADMET | 4 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | Estrogen receptor | 2 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | No relevant target | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | No relevant target | 2 |
| 32551022 | 10.1021/acsmedchemlett.0c00224 | T47D | 1 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | MCF7 | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine