Compound Detail
CHEMBL406631
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Basic Information
| ChEMBL ID | CHEMBL406631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHECJVIUUPDKJL-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
4.75
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 6.11 | 6.11 | 776.2 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 780.0 | nM | 6.11 | Cytotoxicity against human U937 cells | 18182300 |
| U-937 | IC50 | = | 776.25 | nM | 6.11 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| Jurkat | IC50 | = | 1210.0 | nM | 5.92 | Cytotoxicity against human Jurkat cells | 18182300 |
| HCT-116 | IC50 | = | 1410.0 | nM | 5.85 | Cytotoxicity against human HCT116 cells | 18182300 |
| PC-3 | IC50 | = | 2090.0 | nM | 5.68 | Cytotoxicity against human PC3 cells | 18182300 |
| MDA-MB-231 | IC50 | = | 2720.0 | nM | 5.57 | Cytotoxicity against human MDA-MB-231 cells | 18182300 |
| A-375 | IC50 | = | 3440.0 | nM | 5.46 | Cytotoxicity against human A375 cells | 18182300 |
| MCF7 | IC50 | = | 4040.0 | nM | 5.39 | Cytotoxicity against human MCF7 cells | 18182300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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