Compound Detail
CHEMBL3589158
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Basic Information
| ChEMBL ID | CHEMBL3589158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVBNNFCTKPRMBR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
264.2
MW (Da)
2.03
ALogP
7
HBA
0
HBD
93.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 2 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Catenin beta-1 CHEMBL5866 | Ki | 4.41 | 4.37 | 39000.0 | 2 |
| SW480 CHEMBL612544 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... | 25985283 |
| Catenin beta-1 | Ki | = | 39000.0 | nM | 4.41 | Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... | 25985283 |
| Catenin beta-1 | Ki | = | 47000.0 | nM | 4.33 | Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... | 25985283 |
| SW480 | IC50 | = | 52000.0 | nM | 4.28 | Cytotoxicity against human SW480 cells assessed as inhibition of cell growth aft... | 25985283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25985283 | 10.1021/acs.jmedchem.5b00223 | Catenin beta-1 | 2 |
| 25985283 | 10.1021/acs.jmedchem.5b00223 | SW480 | 1 |
| 25985283 | 10.1021/acs.jmedchem.5b00223 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine