Compound Detail
CHEMBL4289083
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
COc1ccc(-c2c(C#N)c(N)n(/N=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc43)c(=O)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL4289083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHYZKBJXOMWJCB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
1.07
ALogP
11
HBA
2
HBD
192.9
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.71 | 5.71 | 1931.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10270.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.74 | 4.74 | 18050.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.48 | 4.48 | 33360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1931.0 | nM | 5.71 | Inhibition of EGFR in human HepG2 cells | 30096580 |
| Unchecked | IC50 | = | 10270.0 | nM | 4.99 | Cytotoxicity against human Caco cells after 24 hrs by SRB assay | 30096580 |
| HepG2 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay | 30096580 |
| HCT-116 | IC50 | = | 18050.0 | nM | 4.74 | Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay | 30096580 |
| MCF7 | IC50 | = | 33360.0 | nM | 4.48 | Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay | 30096580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30096580 | 10.1016/j.ejmech.2018.06.061 | MCF7 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | Unchecked | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | HCT-116 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | HepG2 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | WI-38 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine