Compound Detail
CHEMBL1097830
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Basic Information
| ChEMBL ID | CHEMBL1097830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLHADEKOUZFLFG-FQEVSTJZSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.5
MW (Da)
4.70
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.37 | 7.0067 | 43.2 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.47 | 5.8567 | 340.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 43.2 | nM | 7.37 | Inhibition of NADH oxidase from beef heart submitochondrial particles by spectro... | 20456960 |
| Unchecked | IC50 | = | 126.2 | nM | 6.9 | Inhibition of NADH-ubiquinone oxidoreductase from beef heart submitochondrial pa... | 20456960 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of mitochondrial complex 1 in human MCF7 cells assessed as concentrat... | 20456960 |
| NON-PROTEIN TARGET | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against mouse 3LL cells by MTT assay | 20456960 |
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human CRL2365 cells by MTT assay | 20456960 |
| MCF7 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human MCF7 cells by MTT assay | 20456960 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human CRL2366 cells by MTT assay | 20456960 |
| A549 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human A549 cells by MTT assay | 20456960 |
| MCF-10A | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human MCF10A 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