Compound Detail
CHEMBL2326741
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
Basic Information
| ChEMBL ID | CHEMBL2326741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXIJBIQZTIHJQK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.3
MW (Da)
3.44
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human ER negative MDA-MB-231 cells after 72 hrs by MTS assa... | 23459613 |
| MCF7 | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against human ER positive MCF7 cells after 72 hrs by MTS assay | 23459613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30954430 | 10.1016/j.bmcl.2019.03.032 | Enterobacter cloacae | 7 |
| 30954430 | 10.1016/j.bmcl.2019.03.032 | Klebsiella pneumoniae | 6 |
| 30954430 | 10.1016/j.bmcl.2019.03.032 | Klebsiella aerogenes | 2 |
| 23459613 | 10.1021/ml3003082 | PANC-1 | 1 |
| 23459613 | 10.1021/ml3003082 | ASPC1 | 1 |
| 23459613 | 10.1021/ml3003082 | MDA-MB-231 | 1 |
| 23459613 | 10.1021/ml3003082 | MCF7 | 1 |
| 30954430 | 10.1016/j.bmcl.2019.03.032 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine