Compound Detail
CHEMBL5283753
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Basic Information
| ChEMBL ID | CHEMBL5283753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYMHHIWJCCQYPU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
12
PK Parameters
9
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 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.69 | 4.575 | 20500.0 | 4 |
| Cytochrome P450 1A2 CHEMBL1671611 | IC50 | 4.15 | 4.15 | 71500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 870.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 3028.6 | ng.hr.mL-1 | Mus musculus |
| CL | 29.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3704.51 | nM | Mus musculus |
| F | 69.6 | % | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| Tmax | 0.4 | hr | Mus musculus |
| Vd | 0.0051 | 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 | = | 5.0 | nM | 8.3 | Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced... | 36858078 |
| Unchecked | IC50 | = | 20500.0 | nM | 4.69 | Inhibition of mouse CYP3A4 | 36858078 |
| Unchecked | IC50 | = | 26200.0 | nM | 4.58 | Inhibition of mouse CYP2D6 | 36858078 |
| Unchecked | IC50 | = | 27800.0 | nM | 4.56 | Inhibition of mouse CYP2C9 | 36858078 |
| Unchecked | IC50 | = | 34100.0 | nM | 4.47 | Inhibition of mouse CYP2C8 | 36858078 |
| Cytochrome P450 1A2 | IC50 | = | 71500.0 | nM | 4.15 | 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 | Cytochrome P450 1A2 | 2 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | TGF-beta receptor type-1 | 1 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Cytochrome P450 3A4 | 1 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Cytochrome P450 2D6 | 1 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Cytochrome P450 2C19 | 1 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Cytochrome P450 2C9 | 1 |
| 36858078 | 10.1016/j.bmcl.2023.129205 | Activin receptor type-1 | 1 |
Data from ChEMBL 36 via Core Engine