Compound Detail
CHEMBL2313078
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Basic Information
| ChEMBL ID | CHEMBL2313078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHNSTUXYNVYHBA-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
283.7
MW (Da)
3.58
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
EC50 3 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T1R1/T1R3 CHEMBL3832641 | EC50 | 5.59 | 5.59 | 2560.0 | 1 |
| T1R2/T1R3 CHEMBL3832642 | EC50 | 5.59 | 5.59 | 2560.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.59 | 5.59 | 2560.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.4 | 5.4 | 4020.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.265 | 5290.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T1R2/T1R3 | EC50 | = | 2560.0 | nM | 5.59 | Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... | - |
| T1R1/T1R3 | EC50 | = | 2560.0 | nM | 5.59 | Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... | - |
| Unchecked | EC50 | = | 2560.0 | nM | 5.59 | Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... | - |
| HEK293 | IC50 | = | 4020.0 | nM | 5.4 | Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... | 26272032 |
| Unchecked | IC50 | = | 5290.0 | nM | 5.28 | Inhibition of envelope protein in Zika virus | 33689873 |
| Unchecked | IC50 | = | 5560.0 | nM | 5.25 | Inhibition of NS-1in Zika virus | 33689873 |
| ADMET | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27089213 | 10.1016/j.ejmech.2016.04.007 | RAW264.7 | 4 |
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | Unchecked | 2 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | ADMET | 2 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | Mycobacterium tuberculosis | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | Unchecked | 1 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | HEK293 | 1 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine