Compound Detail
CHEMBL4094309
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Basic Information
| ChEMBL ID | CHEMBL4094309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTOSQZJXSCCBQX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
2.10
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-serine O-palmitoleoyltransferase porcupine CHEMBL1255163 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Stefin-3 CHEMBL5291583 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.g-1 | Mus musculus |
| CL | 24.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-serine O-palmitoleoyltransferase porcupine | IC50 | = | 15.0 | nM | 7.82 | Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 p... | 28671458 |
| Stefin-3 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of mouse STF3A | 33822624 |
| Cytochrome P450 3A4 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of CYP3A4 (unknown origin) | 28671458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 33822624 | 10.1021/acs.jmedchem.0c01799 | Stefin-3 | 1 |
| 33822624 | 10.1021/acs.jmedchem.0c01799 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine