Compound Detail
CHEMBL406943
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Basic Information
| ChEMBL ID | CHEMBL406943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKECQFNUXGQNJC-UHFFFAOYSA-N |
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
445.1
MW (Da)
5.09
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 6.72 | 6.72 | 190.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.84 | 5.84 | 1440.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.125 | 4710.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.11 | 5.11 | 7710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human U937 cells | 18182300 |
| U-937 | IC50 | = | 190.55 | nM | 6.72 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| Jurkat | IC50 | = | 910.0 | nM | 6.04 | Cytotoxicity against human Jurkat cells | 18182300 |
| HCT-116 | IC50 | = | 1150.0 | nM | 5.94 | Cytotoxicity against human HCT116 cells | 18182300 |
| PC-3 | IC50 | = | 1440.0 | nM | 5.84 | Cytotoxicity against human PC3 cells | 18182300 |
| MDA-MB-231 | IC50 | = | 2490.0 | nM | 5.6 | Cytotoxicity against human MDA-MB-231 cells | 18182300 |
| A-375 | IC50 | = | 3950.0 | nM | 5.4 | Cytotoxicity against human A375 cells | 18182300 |
| Unchecked | IC50 | = | 4710.0 | nM | 5.33 | Inhibition of bovine neuronal tubulin polymerization for 20 mins | 18182300 |
| MCF7 | IC50 | = | 7710.0 | nM | 5.11 | Cytotoxicity against human MCF7 cells | 18182300 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of bovine neuronal tubulin polymerization for 60 mins | 18182300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18182300 | 10.1016/j.bmc.2007.12.026 | Unchecked | 2 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | U-937 | 1 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | Jurkat | 1 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | MDA-MB-231 | 1 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | HCT-116 | 1 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | PC-3 | 1 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | MCF7 | 1 |
| 18182300 | 10.1016/j.bmc.2007.12.026 | A-375 | 1 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine