Compound Detail
CHEMBL1835628
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Cc1cccc(-c2nn(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
Basic Information
| ChEMBL ID | CHEMBL1835628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADPAOFCOASQLMC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
6.25
ALogP
7
HBA
1
HBD
72.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 8.38 | 6.84 | 4.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 4.12 | nM | 8.38 | Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using case... | 21911290 |
| TGF-beta receptor type-1 | IC50 | = | 5040.0 | nM | 5.3 | Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF... | 21911290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21911290 | 10.1016/j.bmcl.2011.08.064 | TGF-beta receptor type-1 | 3 |
| 21911290 | 10.1016/j.bmcl.2011.08.064 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine