Compound Detail
CHEMBL388579
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Basic Information
| ChEMBL ID | CHEMBL388579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCTZEHIRXZGGSD-UHFFFAOYSA-N |
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
304.9
MW (Da)
2.35
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 4.98 | 4.98 | 10471.3 | 3 |
| Jurkat CHEMBL397 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.65 | 4.575 | 22450.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
| UACC-903 CHEMBL612446 | IC50 | 4.58 | 4.58 | 26500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.37 | 4.37 | 42300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human U937 cells | 17088067 |
| U-937 | IC50 | = | 10471.29 | nM | 4.98 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| U-937 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human U937 cells | 21306903 |
| Jurkat | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against human Jurkat cells | 17088067 |
| MCF7 | IC50 | = | 22450.0 | nM | 4.65 | Cytotoxicity against human MCF7 cells after 48 hrs by MTS assay | 21920762 |
| HCT-116 | IC50 | = | 24600.0 | nM | 4.61 | Cytotoxicity against human HCT116 cells | 17088067 |
| UACC-903 | IC50 | = | 26500.0 | nM | 4.58 | Cytotoxicity against human UACC903 cells after 48 hrs by MTS assay | 21920762 |
| MCF7 | IC50 | = | 31300.0 | nM | 4.5 | Cytotoxicity against human MCF7 cells | 17088067 |
| MDA-MB-231 | IC50 | = | 42300.0 | nM | 4.37 | Cytotoxicity against human MDA-MB-231 cells | 17088067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17088067 | 10.1016/j.bmc.2006.10.035 | U-937 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | Jurkat | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | MCF7 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | PC-3 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | HCT-116 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | MDA-MB-231 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | Cyclin-dependent kinase 2 | 1 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
| 21306903 | 10.1016/j.bmc.2011.01.015 | U-937 | 1 |
| 21920762 | 10.1016/j.bmc.2011.08.044 | HT-29 | 1 |
| 21920762 | 10.1016/j.bmc.2011.08.044 | MCF7 | 1 |
| 21920762 | 10.1016/j.bmc.2011.08.044 | A549 | 1 |
| 21920762 | 10.1016/j.bmc.2011.08.044 | UACC-903 | 1 |
Data from ChEMBL 36 via Core Engine