Compound Detail
CHEMBL4587009
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
CCCCCCCCC(SC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
Basic Information
| ChEMBL ID | CHEMBL4587009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INXBMRCKUGXJHR-NXQGAYFCSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
7.02
ALogP
11
HBA
2
HBD
128.4
PSA (Ų)
0.13
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bel7402/5-FU CHEMBL4483230 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| A549/TR CHEMBL4483226 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 5.61 | 5.61 | 2470.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.83 | 4.83 | 14850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel7402/5-FU | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human Bel7402/5-FU cells after 72 hrs by MTT assay | 30677614 |
| HCT-15 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay | 30677614 |
| Unchecked | IC50 | = | 560.0 | nM | 6.25 | Cytotoxicity against human Bel7042 cells after 72 hrs by MTT assay | 30677614 |
| K562 | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 30677614 |
| A549/TR | IC50 | = | 810.0 | nM | 6.09 | Cytotoxicity against human A549/TAX cells after 72 hrs by MTT assay | 30677614 |
| MGC-803 | IC50 | = | 910.0 | nM | 6.04 | Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay | 30677614 |
| NCI/ADR-RES | IC50 | = | 2470.0 | nM | 5.61 | Cytotoxicity against human MCF7/ADR cells after 72 hrs by MTT assay | 30677614 |
| A549 | IC50 | = | 9280.0 | nM | 5.03 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 30677614 |
| MCF7 | IC50 | = | 14850.0 | nM | 4.83 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30677614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30677614 | 10.1016/j.ejmech.2019.01.005 | Unchecked | 6 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | HCT-15 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | MGC-803 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | K562 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | Bel7402/5-FU | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | MCF7 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | NCI/ADR-RES | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | A549 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | A549/TR | 1 |
Data from ChEMBL 36 via Core Engine