Compound Detail
CHEMBL4780548
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OC1(C(F)(F)F)CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4780548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KISIXYFILRCUDO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
5.95
ALogP
8
HBA
2
HBD
88.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.61 | 7.61 | 24.3 | 1 |
| TGF-beta receptor type-1 CHEMBL2021750 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 158.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 107.5 | ng.hr.mL-1 | Mus musculus |
| CL | 103.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 150.76 | nM | Mus musculus |
| F | 6.8 | % | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 0.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 24.3 | nM | 7.61 | Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP... | 32387837 |
| TGF-beta receptor type-1 | IC50 | = | 127.0 | nM | 6.9 | Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad... | 32387837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32387837 | 10.1016/j.ejmech.2020.112354 | ADMET | 8 |
| 32387837 | 10.1016/j.ejmech.2020.112354 | TGF-beta receptor type-1 | 2 |
Data from ChEMBL 36 via Core Engine