Compound Detail
CHEMBL3814761
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Basic Information
| ChEMBL ID | CHEMBL3814761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBGIRQUECFHUEY-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.82
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.31
Kd 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.31 | 5.06 | 4900.0 | 3 |
| Segment polarity protein dishevelled homolog DVL-1 CHEMBL6027 | Kd | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to DVL (unknown origin) assessed as dissociation constant | 33822624 |
| Unchecked | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of DVL (unknown origin) | 33822624 |
| Unchecked | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of PDZ (unknown origin) | 33822624 |
| Segment polarity protein dishevelled homolog DVL-1 | Kd | = | 10600.0 | nM | 4.97 | Binding affinity to TMR-labeled Dvl-1 PDZ domain (unknown origin) expressed in E... | 27112452 |
| Unchecked | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of Wnt pathway (unknown origin) | 33822624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33822624 | 10.1021/acs.jmedchem.0c01799 | Unchecked | 4 |
| 27112452 | 10.1016/j.bmc.2016.03.026 | Segment polarity protein dishevelled homolog DVL-1 | 1 |
| 33783220 | 10.1021/acs.jmedchem.0c01974 | Segment polarity protein dishevelled homolog DVL-1 | 1 |
Data from ChEMBL 36 via Core Engine