Compound Detail
CHEMBL376616
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Basic Information
| ChEMBL ID | CHEMBL376616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDGPYCSCVAFDEH-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
383.8
MW (Da)
3.11
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.17 | 5.17 | 6760.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.59 | 4.59 | 25900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human Jurkat cells | 17088067 |
| U-937 | IC50 | = | 6760.0 | nM | 5.17 | Cytotoxicity against human U937 cells | 17088067 |
| U-937 | IC50 | = | 6760.83 | nM | 5.17 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| MCF7 | IC50 | = | 13300.0 | nM | 4.88 | Cytotoxicity against human MCF7 cells | 17088067 |
| HCT-116 | IC50 | = | 15900.0 | nM | 4.8 | Cytotoxicity against human HCT116 cells | 17088067 |
| MDA-MB-231 | IC50 | = | 21800.0 | nM | 4.66 | Cytotoxicity against human MDA-MB-231 cells | 17088067 |
| PC-3 | IC50 | = | 25900.0 | nM | 4.59 | Cytotoxicity against human PC3 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 | Caspase-3 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | Caspase-7 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | Jurkat | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | MDA-MB-231 | 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 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine