Compound Detail
CHEMBL3961676
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Basic Information
| ChEMBL ID | CHEMBL3961676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXTIGEUSLGAAHZ-JTHROIFXSA-N |
| Parent Compound | CHEMBL3990617 |
| Active Moiety | CHEMBL3990617 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
6.04
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.7 | 7.51 | 20.0 | 2 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.14 | 6.14 | 722.0 | 1 |
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 20.0 | nM | 7.7 | Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... | 27236015 |
| Estrogen receptor | IC50 | = | 20.0 | nM | 7.7 | Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERalpha (unkno... | 27236015 |
| Estrogen-related receptor gamma | IC50 | = | 48.0 | nM | 7.32 | Inverse agonist activity at ERRgamma (unknown origin) expressed in human AD293 c... | 27236015 |
| Steroid hormone receptor ERR2 | IC50 | = | 722.0 | nM | 6.14 | Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERRbeta (unkno... | 27236015 |
| Steroid hormone receptor ERR1 | IC50 | = | 8010.0 | nM | 5.1 | Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERRalpha (unkn... | 27236015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27236015 | 10.1016/j.ejmech.2016.04.076 | ADMET | 5 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Estrogen-related receptor gamma | 3 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Steroid hormone receptor ERR1 | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Steroid hormone receptor ERR2 | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Estrogen receptor | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Cytochrome P450 1A2 | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Cytochrome P450 2C9 | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Cytochrome P450 2C19 | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Cytochrome P450 2D6 | 1 |
| 27236015 | 10.1016/j.ejmech.2016.04.076 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine