Compound Detail
CHEMBL1098149
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Basic Information
| ChEMBL ID | CHEMBL1098149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKBUEVWPQBYYHF-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
5.48
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.45 | 6.97 | 35.9 | 3 |
| MCF-10A CHEMBL614321 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.91 | 4.83 | 12400.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 35.9 | nM | 7.45 | Inhibition of NADH oxidase from beef heart submitochondrial particles by spectro... | 20456960 |
| Unchecked | IC50 | = | 101.6 | nM | 6.99 | Inhibition of NADH-ubiquinone oxidoreductase from beef heart submitochondrial pa... | 20456960 |
| Unchecked | IC50 | = | 340.0 | nM | 6.47 | Inhibition of mitochondrial complex 1 in human MCF7 cells assessed as concentrat... | 20456960 |
| MCF-10A | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human MCF10A cells by MTT assay | 20456960 |
| NON-PROTEIN TARGET | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against human CRL2365 cells by MTT assay | 20456960 |
| NON-PROTEIN TARGET | IC50 | = | 13500.0 | nM | 4.87 | Cytotoxicity against mouse 3LL cells by MTT assay | 20456960 |
| A549 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human A549 cells by MTT assay | 20456960 |
| MCF7 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human MCF7 cells by MTT assay | 20456960 |
| NON-PROTEIN TARGET | IC50 | = | 19500.0 | nM | 4.71 | Cytotoxicity against human CRL2366 cells by MTT assay | 20456960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20456960 | 10.1016/j.bmc.2010.03.070 | Unchecked | 3 |
| 20456960 | 10.1016/j.bmc.2010.03.070 | NON-PROTEIN TARGET | 3 |
| 20456960 | 10.1016/j.bmc.2010.03.070 | MCF7 | 1 |
| 20456960 | 10.1016/j.bmc.2010.03.070 | MCF-10A | 1 |
| 20456960 | 10.1016/j.bmc.2010.03.070 | A549 | 1 |
Data from ChEMBL 36 via Core Engine