Compound Detail
CHEMBL4094117
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Basic Information
| ChEMBL ID | CHEMBL4094117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJYFYMFUBQILON-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
5.59
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.68
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substra... | 28129980 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 21000.0 | nM | 4.68 | Agonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells after 1... | 30151082 |
| Retinoic acid receptor RXR-beta | EC50 | = | 42000.0 | nM | 4.38 | Agonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells after 12... | 30151082 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 51000.0 | nM | 4.29 | Agonist activity at human Gal4-fused RXRgamma expressed in HEK293T cells after 1... | 30151082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28129980 | 10.1016/j.bmcl.2017.01.001 | ATP-citrate synthase | 3 |
| 30151082 | 10.1039/C8MD00134K | Retinoic acid receptor RXR-gamma | 3 |
| 30151082 | 10.1039/C8MD00134K | Retinoic acid receptor RXR-beta | 3 |
| 30151082 | 10.1039/C8MD00134K | Retinoic acid receptor RXR-alpha | 3 |
| 30151082 | 10.1039/C8MD00134K | Luciferin 4-monooxygenase | 1 |
| - | 10.6019/CHEMBL5305021 | Aminopeptidase | 1 |
Data from ChEMBL 36 via Core Engine