Compound Detail
CHEMBL406512
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Basic Information
| ChEMBL ID | CHEMBL406512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRDSNPMBIVFXBL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
439.1
MW (Da)
3.99
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 5.97 | 5.97 | 1070.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.28 | 5.28 | 5240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 1070.0 | nM | 5.97 | Cytotoxicity against human U937 cells | 18182300 |
| U-937 | IC50 | = | 1071.52 | nM | 5.97 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| Jurkat | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human Jurkat cells | 18182300 |
| MDA-MB-231 | IC50 | = | 5240.0 | nM | 5.28 | Cytotoxicity against human MDA-MB-231 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 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine