Compound Detail
CHEMBL4787094
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
CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(CNc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4787094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMBJUHXIUUMGAV-SFQUDFHCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
697.6
MW (Da)
6.59
ALogP
7
HBA
3
HBD
125.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 10.23 | 10.23 | 0.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 0.0594 | nM | 10.23 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 33139111 |
| MCF7 | IC50 | = | 1210.0 | nM | 5.92 | Antiproliferative activity against human MCF7 cells assessed as cell viability a... | 33139111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33139111 | 10.1016/j.ejmech.2020.112948 | MCF7 | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine