Compound Detail
CHEMBL210411
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Basic Information
| ChEMBL ID | CHEMBL210411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHLOLFKZCUCROE-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
254.2
MW (Da)
2.87
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.44 | 4.44 | 36400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of rabbit skeletal muscle microsomes SERCA1a preincubated for 10 mins... | 32030976 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of porcine cerebellar microsomes SERCA2b preincubated for 10 mins fol... | 32030976 |
| HeLa | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 20583750 |
| Plasmodium falciparum | IC50 | = | 36400.0 | nM | 4.44 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 | 16722653 |
| PC-3 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 20583750 |
| A549 | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 20583750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20583750 | 10.1021/np100148m | Peroxisome proliferator-activated receptor gamma | 3 |
| 19592245 | 10.1016/j.bmcl.2009.06.073 | Glucocorticoid receptor | 3 |
| 19595597 | 10.1016/j.bmc.2009.06.059 | Enterococcus faecalis | 2 |
| 16722653 | 10.1021/jm0600545 | Plasmodium falciparum | 2 |
| 19595597 | 10.1016/j.bmc.2009.06.059 | Staphylococcus aureus | 2 |
| 19595597 | 10.1016/j.bmc.2009.06.059 | Escherichia coli | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Unchecked | 1 |
| 20583750 | 10.1021/np100148m | MDA-MB-231 | 1 |
| 20583750 | 10.1021/np100148m | MCF7 | 1 |
| 20583750 | 10.1021/np100148m | HeLa | 1 |
| 19944611 | 10.1016/j.bmc.2009.11.015 | NON-PROTEIN TARGET | 1 |
| 19592245 | 10.1016/j.bmcl.2009.06.073 | Androgen receptor | 1 |
| 19595597 | 10.1016/j.bmc.2009.06.059 | HaCaT | 1 |
| 19595597 | 10.1016/j.bmc.2009.06.059 | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | 1 |
| 19595597 | 10.1016/j.bmc.2009.06.059 | No relevant target | 1 |
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 1 |
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 16722653 | 10.1021/jm0600545 | Enoyl-acyl-carrier protein reductase | 1 |
| 16722653 | 10.1021/jm0600545 | Fatty acid synthase | 1 |
Data from ChEMBL 36 via Core Engine