Compound Detail
CHEMBL4866043
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C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
Basic Information
| ChEMBL ID | CHEMBL4866043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHPLYTHECYNRBF-PVPMGCCUSA-N |
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
12
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
IC50 4 meas. best 10.22
EC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| MCF7 CHEMBL387 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.8 | 5.685 | 1600.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1475.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.0 | 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 | = | 0.06 | nM | 10.22 | Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hr... | 34251202 |
| MCF7 | EC50 | = | 0.5 | nM | 9.3 | Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... | 34251202 |
| Cytochrome P450 3A4 | IC50 | = | 1600.0 | nM | 5.8 | Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as ... | 34251202 |
| Cytochrome P450 3A4 | IC50 | = | 2700.0 | nM | 5.57 | Reversible inhibition of CYP3A4 in human liver microsomes at 10 uM using midazol... | 34251202 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human ERG expressed in HEK293 cells incubated for 5 mins by patch ... | 34251202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251202 | 10.1021/acs.jmedchem.1c00847 | ADMET | 18 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Cytochrome P450 3A4 | 4 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Cytochrome P450 2D6 | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | No relevant target | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Cytochrome P450 2C9 | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Cytochrome P450 2C19 | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | MCF7 | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Cytochrome P450 1A2 | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Sodium channel protein type 5 subunit alpha | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
Data from ChEMBL 36 via Core Engine