Compound Detail
CHEMBL4172522
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O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@H]1COCCN1
Basic Information
| ChEMBL ID | CHEMBL4172522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVAGGJMBSIVHFX-PXSLILGDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.0
MW (Da)
4.78
ALogP
7
HBA
1
HBD
76.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 15.0 | nM | 7.82 | Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inh... | 28735214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28735214 | 10.1016/j.ejmech.2017.07.015 | Rattus norvegicus | 2 |
| 28735214 | 10.1016/j.ejmech.2017.07.015 | Steroid hormone receptor ERR1 | 1 |
| 28735214 | 10.1016/j.ejmech.2017.07.015 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28735214 | 10.1016/j.ejmech.2017.07.015 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine