Compound Detail
CHEMBL4075204
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Basic Information
| ChEMBL ID | CHEMBL4075204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKHNSDTXIUZEFW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
1.13
ALogP
7
HBA
1
HBD
108.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-serine O-palmitoleoyltransferase porcupine CHEMBL1255163 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 859.0 | ng.hr.mL-1 | Mus musculus |
| CL | 8.0 | mL.min-1.g-1 | Mus musculus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 96.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2678.25 | nM | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 0.17 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-serine O-palmitoleoyltransferase porcupine | IC50 | = | 29.0 | nM | 7.54 | Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 p... | 28671458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28671458 | 10.1021/acs.jmedchem.7b00662 | Mus musculus | 5 |
| 28671458 | 10.1021/acs.jmedchem.7b00662 | No relevant target | 2 |
| 28671458 | 10.1021/acs.jmedchem.7b00662 | Liver | 2 |
| 28671458 | 10.1021/acs.jmedchem.7b00662 | Protein-serine O-palmitoleoyltransferase porcupine | 1 |
| 28671458 | 10.1021/acs.jmedchem.7b00662 | Cytochrome P450 2D6 | 1 |
| 28671458 | 10.1021/acs.jmedchem.7b00662 | Cytochrome P450 3A4 | 1 |
| 28671458 | 10.1021/acs.jmedchem.7b00662 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine