Compound Detail
CHEMBL4177112
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)nc(CN1CCN(C)CC1)n2C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4177112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNLZNLLQLXQEDL-ZIADKAODSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.04
ALogP
8
HBA
2
HBD
91.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.59 | 6.59 | 257.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.65 | 4.65 | 22540.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.39 | 4.39 | 40520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta | IC50 | = | 61.0 | nM | 7.21 | Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) c... | 28826084 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 257.2 | nM | 6.59 | Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 ... | 28826084 |
| HT-29 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 28826084 |
| MCF7 | IC50 | = | 22540.0 | nM | 4.65 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 28826084 |
| A549 | IC50 | = | 40520.0 | nM | 4.39 | 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