Compound Detail
CHEMBL5279279
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
[2H]C([2H])([2H])n1ncc2cc(-c3nc(NCc4cccc(F)c4)[nH]c3-c3cccc(C)n3)ccc21
Basic Information
| ChEMBL ID | CHEMBL5279279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYMHHIWJCCQYPU-BMSJAHLVSA-N |
| Parent Compound | CHEMBL5283753 |
| Active Moiety | CHEMBL5283753 |
3
Targets
6
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
5.09
ALogP
5
HBA
2
HBD
71.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.64 | 16000.0 | 4 |
| Cytochrome P450 1A2 CHEMBL1671611 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1165.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 3940.7 | ng.hr.mL-1 | Mus musculus |
| CL | 23.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4179.7 | nM | Mus musculus |
| F | 67.6 | % | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| Tmax | 0.4 | hr | Mus musculus |
| Vd | 0.0038 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced... | 36858078 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of mouse CYP3A4 | 36858078 |
| Unchecked | IC50 | = | 20500.0 | nM | 4.69 | Inhibition of mouse CYP2D6 | 36858078 |
| Unchecked | IC50 | = | 22100.0 | nM | 4.66 | Inhibition of mouse CYP2C9 | 36858078 |
| Unchecked | IC50 | = | 38700.0 | nM | 4.41 | Inhibition of mouse CYP2C8 | 36858078 |
| Cytochrome P450 1A2 | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of mouse CYP1A2 | 36858078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36858078 | 10.1016/j.bmcl.2023.129205 | ADMET | 12 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Unchecked | 4 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | TGF-beta receptor type-1 | 2 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine