Compound Detail
CHEMBL4569690
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Basic Information
| ChEMBL ID | CHEMBL4569690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRUKFOLUASRQOW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.8
MW (Da)
4.37
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
EC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | EC50 | 6.48 | 6.48 | 331.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 12.59 | nM | 7.9 | Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ... | 27460209 |
| TGF-beta receptor type-1 | EC50 | = | 331.13 | nM | 6.48 | Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element... | 27460209 |
| Cytochrome P450 1A2 | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of CYP1A2 (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 | Cytochrome P450 1A2 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | ADMET | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine