Compound Detail
CHEMBL1671955
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Basic Information
| ChEMBL ID | CHEMBL1671955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILKFSEKZOCZUAW-CHHVJCJISA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
4.74
ALogP
7
HBA
1
HBD
107.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 6.57 | 6.005 | 270.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 96800.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 14306.48 | nM | Rattus norvegicus |
| F | 138.0 | % | Rattus norvegicus |
| T1/2 | 7.8 | hr | Rattus norvegicus |
| T1/2 | 9.5 | hr | Rattus norvegicus |
| Tmax | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 270.0 | nM | 6.57 | Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recrui... | 21218783 |
| Steroid hormone receptor ERR1 | IC50 | = | 3600.0 | nM | 5.44 | Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-S... | 21218783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21218783 | 10.1021/jm101063h | Rattus norvegicus | 8 |
| 21218783 | 10.1021/jm101063h | Steroid hormone receptor ERR1 | 2 |
Data from ChEMBL 36 via Core Engine