Compound Detail
CHEMBL205736
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Basic Information
| ChEMBL ID | CHEMBL205736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDCBRQYHYNUWAM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
4.20
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 6.97 | 6.97 | 107.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 6.29 | 6.29 | 519.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 107.0 | nM | 6.97 | Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-A... | 16570917 |
| TGF-beta receptor type-1 | IC50 | = | 107.0 | nM | 6.97 | Inhibition of TGFR1 | 19640613 |
| HepG2 | IC50 | = | 519.0 | nM | 6.29 | Inhibition of TGF beta-induced transcription of firefly luciferase reporter gene... | 16570917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570917 | 10.1021/jm0509905 | Rattus norvegicus | 6 |
| 21783359 | 10.1016/j.bmcl.2010.12.120 | TGF-beta receptor type-1 | 2 |
| 21783359 | 10.1016/j.bmcl.2010.12.120 | Activin receptor type-1B | 2 |
| 16570917 | 10.1021/jm0509905 | TGF-beta receptor type-1 | 1 |
| 16570917 | 10.1021/jm0509905 | Liver microsomes | 1 |
| 16570917 | 10.1021/jm0509905 | Plasma | 1 |
| 16570917 | 10.1021/jm0509905 | HepG2 | 1 |
| 19640613 | 10.1016/j.ejmech.2009.07.008 | TGF-beta receptor type-1 | 1 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine