Compound Detail
CHEMBL4210246
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Basic Information
| ChEMBL ID | CHEMBL4210246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAWGUDTUQRRPQK-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
3.61
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.15
Ki 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 9.15 | 8.53 | 0.7 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| TGF-beta receptor type-2 CHEMBL4267 | IC50 | 6.51 | 6.405 | 310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | Ki | = | 0.14 | nM | 9.85 | Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect ce... | 29422332 |
| TGF-beta receptor type-1 | IC50 | = | 0.7 | nM | 9.15 | Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions a... | - |
| TGF-beta receptor type-1 | IC50 | = | 5.1 | nM | 8.29 | Inhibition of TGFbetaR1 in human primary T-cells assessed as TGFbeta-stimulated ... | 29422332 |
| TGF-beta receptor type-1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect ce... | 29422332 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of TGFbetaR1 in mink Mv1Lu cells assessed as TGFbeta-stimulated PSMAD... | 29422332 |
| TGF-beta receptor type-2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF... | 29422332 |
| TGF-beta receptor type-2 | IC50 | = | 500.0 | nM | 6.3 | Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29422332 | 10.1016/j.bmc.2018.01.014 | TGF-beta receptor type-1 | 3 |
| 29422332 | 10.1016/j.bmc.2018.01.014 | ADMET | 3 |
| 29422332 | 10.1016/j.bmc.2018.01.014 | Unchecked | 1 |
| 29422332 | 10.1016/j.bmc.2018.01.014 | TGF-beta receptor type-2 | 1 |
Data from ChEMBL 36 via Core Engine