Compound Detail
CHEMBL4875220
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O=C(O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncn2)c1
Basic Information
| ChEMBL ID | CHEMBL4875220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCTNXTNPSNLYBZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
6.30
ALogP
6
HBA
4
HBD
125.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Serine/threonine-protein kinase TNNI3K CHEMBL5260 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EE... | 34699203 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 10.0 | nM | 8.0 | Inhibition of TNNI3K (unknown origin) | 34699203 |
| Mitogen-activated protein kinase 14 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of p38alpha (unknown origin) | 34699203 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 630.0 | nM | 6.2 | Inhibition of B-Raf (unknown origin) | 34699203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Unchecked | 3 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Serine/threonine-protein kinase TNNI3K | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Vascular endothelial growth factor receptor 2 | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Mitogen-activated protein kinase 14 | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine