Compound Detail
CHEMBL4642774
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Basic Information
| ChEMBL ID | CHEMBL4642774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEBIOFOEMBZZFW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
333.7
MW (Da)
3.03
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Palmitoleoyl-protein carboxylesterase NOTUM | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in H... | 32787107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787107 | 10.1021/acs.jmedchem.0c00660 | ADMET | 4 |
| 32787107 | 10.1021/acs.jmedchem.0c00660 | No relevant target | 2 |
| 32787107 | 10.1021/acs.jmedchem.0c00660 | Palmitoleoyl-protein carboxylesterase NOTUM | 1 |
Data from ChEMBL 36 via Core Engine