Compound Detail
CHEMBL202887
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Basic Information
| ChEMBL ID | CHEMBL202887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAGZIBJAQGBRQA-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
4.11
ALogP
5
HBA
2
HBD
92.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.75 | 7.47 | 18.0 | 5 |
| HepG2 CHEMBL395 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.14 | 5.14 | 7280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 18.0 | nM | 7.75 | Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-A... | 16570917 |
| TGF-beta receptor type-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of TGFR1 | 19640613 |
| TGF-beta receptor type-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of TbetaR-1 (unknown origin) | 32092587 |
| TGF-beta receptor type-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of ALK5 (unknown origin) kinase domain by biochemical binding assay | 38508118 |
| HepG2 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of TGF beta-induced transcription of firefly luciferase reporter gene... | 16570917 |
| TGF-beta receptor type-1 | IC50 | = | 446.0 | nM | 6.35 | Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with lucifer... | 21783359 |
| Mitogen-activated protein kinase 14 | IC50 | = | 7280.0 | nM | 5.14 | Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-p... | 16570917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570917 | 10.1021/jm0509905 | Rattus norvegicus | 8 |
| 21783359 | 10.1016/j.bmcl.2010.12.120 | TGF-beta receptor type-1 | 2 |
| 16570917 | 10.1021/jm0509905 | Mitogen-activated protein kinase 14 | 2 |
| 21783359 | 10.1016/j.bmcl.2010.12.120 | Activin receptor type-1B | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 16570917 | 10.1021/jm0509905 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 16570917 | 10.1021/jm0509905 | Protein kinase C alpha type | 1 |
| 16570917 | 10.1021/jm0509905 | Phosphorylase kinase | 1 |
| 16570917 | 10.1021/jm0509905 | Unchecked | 1 |
| 16570917 | 10.1021/jm0509905 | Ribosomal protein S6 kinase (P70S6K) | 1 |
| 16570917 | 10.1021/jm0509905 | Mitogen-activated protein kinase 1 | 1 |
| 16570917 | 10.1021/jm0509905 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 16570917 | 10.1021/jm0509905 | TGF-beta receptor type-1 | 1 |
| 16570917 | 10.1021/jm0509905 | Mitogen-activated protein kinase 8 | 1 |
| 16570917 | 10.1021/jm0509905 | Tyrosine-protein kinase CSK | 1 |
| 38508118 | 10.1016/j.ejmech.2024.116311 | TGF-beta receptor type-1 | 1 |
| 16570917 | 10.1021/jm0509905 | AMP-activated protein kinase, AMPK | 1 |
| 16570917 | 10.1021/jm0509905 | Plasma | 1 |
| 16570917 | 10.1021/jm0509905 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine