Compound Detail
CHEMBL399410
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COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4)n3C)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL399410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVSGFNAEUPRUIM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.72
ALogP
5
HBA
0
HBD
63.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Tie2 kinase by autophosphorylation assay | 17618114 |
| Angiopoietin-1 receptor | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Tie2 | 17826092 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of P38 kinase | 17618114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL1961873 | Tyrosine-protein kinase ABL1 | 14 |
| - | 10.6019/CHEMBL1961873 | Epidermal growth factor receptor | 10 |
| - | 10.6019/CHEMBL1961873 | Platelet-derived growth factor receptor alpha | 8 |
| - | 10.6019/CHEMBL1961873 | Mast/stem cell growth factor receptor Kit | 8 |
| - | 10.6019/CHEMBL1961873 | Proto-oncogene tyrosine-protein kinase receptor Ret | 6 |
| - | 10.6019/CHEMBL1961873 | Serine/threonine-protein kinase B-raf | 4 |
| - | 10.6019/CHEMBL1961873 | Leucine-rich repeat serine/threonine-protein kinase 2 | 4 |
| - | 10.6019/CHEMBL1961873 | Protein kinase C beta type | 4 |
| - | 10.6019/CHEMBL1961873 | Receptor-type tyrosine-protein kinase FLT3 | 4 |
| - | 10.6019/CHEMBL1961873 | Tyrosine-protein kinase Lyn | 4 |
| - | 10.6019/CHEMBL1961873 | Cyclin-dependent kinase 2 | 4 |
| - | 10.6019/CHEMBL1961873 | Serine/threonine-protein kinase MRCK beta | 2 |
| - | 10.6019/CHEMBL1961873 | Ribosomal protein S6 kinase alpha-5 | 2 |
| - | 10.6019/CHEMBL1961873 | Ribosomal protein S6 kinase alpha-4 | 2 |
| - | 10.6019/CHEMBL1961873 | Ribosomal protein S6 kinase beta-1 | 2 |
| - | 10.6019/CHEMBL1961873 | Serine/threonine-protein kinase MRCK alpha | 2 |
| - | 10.6019/CHEMBL1961873 | RAC-gamma serine/threonine-protein kinase | 2 |
| - | 10.6019/CHEMBL1961873 | RAC-beta serine/threonine-protein kinase | 2 |
| - | 10.6019/CHEMBL2007661 | Serine/threonine-protein kinase TBK1 | 2 |
| 17618114 | 10.1016/j.bmcl.2007.06.068 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine