Compound Detail
CHEMBL4526347
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Basic Information
| ChEMBL ID | CHEMBL4526347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBZAHHNJSRROLU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
4.65
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 4.2 | 4.2 | 63095.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of CYP1A2 (unknown origin) | 27460209 |
| Cytochrome P450 2C8 | IC50 | = | 630.96 | nM | 6.2 | Inhibition of CYP2C8 (unknown origin) | 27460209 |
| Cytochrome P450 3A4 | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of CYP3A4 (unknown origin) | 27460209 |
| TGF-beta receptor type-1 | IC50 | = | 63095.73 | nM | 4.2 | Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ... | 27460209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 2C8 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 1A2 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | TGF-beta receptor type-1 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine