Compound Detail
CHEMBL189753
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COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL189753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQFNFOOGGLSBBT-AWNIVKPZSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
596.4
MW (Da)
6.73
ALogP
7
HBA
1
HBD
97.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 7.21 | 6.5833 | 61.3 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 61.33 | nM | 7.21 | Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-c... | 31097997 |
| Steroid hormone receptor ERR1 | IC50 | = | 270.0 | nM | 6.57 | Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand ... | 28525844 |
| Steroid hormone receptor ERR1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of estrogen-related receptor alpha Gal4 activity | 15509154 |
| Steroid hormone receptor ERR1 | IC50 | = | 370.0 | nM | 6.43 | Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-S... | 21218783 |
| Steroid hormone receptor ERR1 | IC50 | = | 370.0 | nM | 6.43 | Inverse agonist activity at GAL4-fused ERRalpha (unknown origin) transfected in ... | 23656512 |
| Steroid hormone receptor ERR1 | IC50 | = | 370.0 | nM | 6.43 | Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected... | 31097997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724801 | HEK-293T | 320 |
| - | 10.6019/CHEMBL5724801 | U2OS | 320 |
| - | 10.6019/CHEMBL5724801 | Fibroblast | 320 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 7 |
| 15509154 | 10.1021/jm049334f | Steroid hormone receptor ERR1 | 2 |
| 23656512 | 10.1021/jm4003928 | Steroid hormone receptor ERR1 | 2 |
| 31097997 | 10.1021/acsmedchemlett.9b00025 | Steroid hormone receptor ERR1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 21218783 | 10.1021/jm101063h | Steroid hormone receptor ERR1 | 1 |
| 28525844 | 10.1016/j.ejmech.2017.04.050 | Steroid hormone receptor ERR1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine