Compound Detail
CHEMBL179197
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL179197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJQYHFMKGAVKDP-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
3.44
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| TCF4-CTNNB1 complex CHEMBL3885541 | IC50 | 5.62 | 5.62 | 2400.0 | 2 |
| NS3 CHEMBL1293269 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 33445154 |
| TCF4-CTNNB1 complex | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using f... | 26944615 |
| TCF4-CTNNB1 complex | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protei... | 36183504 |
| NS3 | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory concentration against hepatitis C virus NS3 protease | 15633995 |
| Unchecked | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of HCV protease | 11170686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15633995 | 10.1021/jm0400101 | NS3 | 1 |
| 11170686 | 10.1021/np000381u | Unchecked | 1 |
| 23566764 | 10.1016/j.bmc.2013.02.050 | Catenin beta-1 | 1 |
| 26944615 | 10.1016/j.bmcl.2016.02.064 | TCF4-CTNNB1 complex | 1 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | HCT-116 | 1 |
| 36183504 | 10.1016/j.ejmech.2022.114789 | TCF4-CTNNB1 complex | 1 |
Data from ChEMBL 36 via Core Engine