Compound Detail
CHEMBL5566210
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COc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5566210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPEGJTRVZVZFBI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.06
ALogP
8
HBA
2
HBD
132.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.88
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL2021750 | EC50 | 6.88 | 6.88 | 132.4 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 6.19 | 6.19 | 649.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | EC50 | = | 132.4 | nM | 6.88 | Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luc... | 38626523 |
| TGF-beta receptor type-1 | IC50 | = | 649.0 | nM | 6.19 | Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by AD... | 38626523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38626523 | 10.1016/j.ejmech.2024.116395 | TGF-beta receptor type-1 | 2 |
Data from ChEMBL 36 via Core Engine