Compound Detail
CHEMBL1671957
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COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1671957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULYXEPBWPBZBRQ-PXNMLYILSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
3.51
ALogP
9
HBA
1
HBD
134.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 470.0 | nM | 6.33 | Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recrui... | 21218783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21218783 | 10.1021/jm101063h | Steroid hormone receptor ERR1 | 2 |
Data from ChEMBL 36 via Core Engine