Compound Detail
CHEMBL4161991
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CCn1c(C(=O)N2CCN(C)CC2)cc2cc(N/C(=C3\C(=O)Nc4cc(C(=O)OC)ccc43)c3ccccc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4161991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEZCABCIQPGXGL-FLWNBWAVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
4.77
ALogP
7
HBA
2
HBD
95.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.98 | 6.98 | 104.6 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta | IC50 | = | 39.0 | nM | 7.41 | Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) c... | 28826084 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 104.6 | nM | 6.98 | Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 ... | 28826084 |
| HT-29 | IC50 | = | 2190.0 | nM | 5.66 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 28826084 |
| A549 | IC50 | = | 11900.0 | nM | 4.92 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 28826084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28826084 | 10.1016/j.ejmech.2017.08.031 | Vascular endothelial growth factor receptor 2 | 1 |
| 28826084 | 10.1016/j.ejmech.2017.08.031 | Platelet-derived growth factor receptor beta | 1 |
| 28826084 | 10.1016/j.ejmech.2017.08.031 | A549 | 1 |
| 28826084 | 10.1016/j.ejmech.2017.08.031 | MCF7 | 1 |
| 28826084 | 10.1016/j.ejmech.2017.08.031 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine