Compound Detail
CHEMBL4204772
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Basic Information
| ChEMBL ID | CHEMBL4204772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRIRGFCFAMOTLN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
3.07
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 8.82 | 8.795 | 1.5 | 2 |
| TGF-beta receptor type-2 CHEMBL4267 | IC50 | 6.96 | 6.925 | 110.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 1.5 | nM | 8.82 | Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions a... | - |
| TGF-beta receptor type-1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect ce... | 29422332 |
| TGF-beta receptor type-2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF... | 29422332 |
| TGF-beta receptor type-2 | IC50 | = | 130.0 | nM | 6.89 | Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions a... | - |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of TGFbetaR1 in mink Mv1Lu cells assessed as TGFbeta-stimulated PSMAD... | 29422332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 29422332 | 10.1016/j.bmc.2018.01.014 | TGF-beta receptor type-1 | 1 |
Data from ChEMBL 36 via Core Engine