Compound Detail
CHEMBL4436187
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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
Basic Information
| ChEMBL ID | CHEMBL4436187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVQSEOZJAAHXGL-BSXAWMFMSA-N |
2
Targets
3
Activities
1
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
4.93
ALogP
3
HBA
2
HBD
69.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.4 | 9.4 | 0.4 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 255.04 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1342.29 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 16.0 | % | Rattus norvegicus |
| F | 36.0 | % | Canis lupus familiaris |
| Fu | 0.013 | - | Rattus norvegicus |
| Fu | 0.011 | - | Homo sapiens |
| Fu | 0.021 | - | Mus musculus |
| Fu | 0.0062 | - | Canis lupus familiaris |
| T1/2 | 3.7 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.3981 | nM | 9.4 | Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculo... | 30640465 |
| Estrogen receptor | IC50 | = | 0.3981 | nM | 9.4 | Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in mu... | 30640465 |
| Cytochrome P450 2C9 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of CYP2C9 in human liver microsomes | 30640465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30640465 | 10.1021/acs.jmedchem.8b01837 | ADMET | 22 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Estrogen receptor | 2 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | No relevant target | 2 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 2C9 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 3A4 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 1A2 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 2C19 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine