Compound Detail
CHEMBL3358553
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Basic Information
| ChEMBL ID | CHEMBL3358553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIUZLSWYMGPXDM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.3
MW (Da)
2.04
ALogP
8
HBA
0
HBD
126.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.17 | 5.17 | 6750.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.05 | 5.05 | 8860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay | 25350923 |
| NON-PROTEIN TARGET | IC50 | = | 3440.0 | nM | 5.46 | Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as... | 25350923 |
| HeLa | IC50 | = | 4550.0 | nM | 5.34 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 25350923 |
| HUVEC | IC50 | = | 6750.0 | nM | 5.17 | Antiproliferative activity against HUVEC after 48 hrs by MTT assay | 25350923 |
| A549 | IC50 | = | 8860.0 | nM | 5.05 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 25350923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25350923 | 10.1021/jm500613m | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 25350923 | 10.1021/jm500613m | HeLa | 1 |
| 25350923 | 10.1021/jm500613m | A549 | 1 |
| 25350923 | 10.1021/jm500613m | A2780 | 1 |
| 25350923 | 10.1021/jm500613m | NON-PROTEIN TARGET | 1 |
| 25350923 | 10.1021/jm500613m | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine