Compound Detail
CHEMBL4566577
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
COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CCSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4566577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNKCHNWCOWYPBA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
7.16
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.01 | 5.01 | 9650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 30503936 |
| A549 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30503936 |
| MDA-MB-231 | IC50 | = | 9650.0 | nM | 5.01 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30503936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503936 | 10.1016/j.ejmech.2018.11.057 | Hepatocyte growth factor receptor | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | A549 | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | HT-29 | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine