Compound Detail
CHEMBL388580
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Basic Information
| ChEMBL ID | CHEMBL388580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHIYOAMJNNOSLP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
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 7 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 4.94 | 4.94 | 11481.5 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.38 | 4.38 | 41700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human U937 cells | 17088067 |
| U-937 | IC50 | = | 11481.54 | nM | 4.94 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| Jurkat | IC50 | = | 20200.0 | nM | 4.7 | Cytotoxicity against human Jurkat cells | 17088067 |
| MCF7 | IC50 | = | 20200.0 | nM | 4.7 | Cytotoxicity against human MCF7 cells | 17088067 |
| HCT-116 | IC50 | = | 37300.0 | nM | 4.43 | Cytotoxicity against human HCT116 cells | 17088067 |
| PC-3 | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against human PC3 cells | 17088067 |
| MDA-MB-231 | IC50 | = | 41700.0 | nM | 4.38 | 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 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine