Compound Detail
CHEMBL4446613
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4446613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILRGLUAABODDJU-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
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 7.5
EC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | EC50 | 7.6 | 7.6 | 25.1 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 65.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | EC50 | = | 25.12 | nM | 7.6 | Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element... | 27460209 |
| TGF-beta receptor type-1 | IC50 | = | 31.62 | nM | 7.5 | Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ... | 27460209 |
| Cytochrome P450 2C8 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of CYP2C8 (unknown origin) | 27460209 |
| Cytochrome P450 1A2 | IC50 | = | 316.23 | nM | 6.5 | Inhibition of CYP1A2 (unknown origin) | 27460209 |
| Cytochrome P450 3A4 | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of CYP3A4 (unknown origin) | 27460209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27460209 | 10.1016/j.bmcl.2016.07.030 | TGF-beta receptor type-1 | 2 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | ADMET | 2 |
| 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 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine