Compound Detail
CHEMBL457770
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CCCCCCCC#CC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CC#CCCCCCCC)O2)O1
Basic Information
| ChEMBL ID | CHEMBL457770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBIDJZMEVQGYBT-VHNXJUCRSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
6.31
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.32 | 8.92 | 0.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 4.985 | 5200.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.048 | nM | 10.32 | Inhibition of Electron transport protein complex 1 in bovine heart submitochondr... | 19027304 |
| Unchecked | IC50 | = | 30.1 | nM | 7.52 | Inhibition of Electron transport protein complex 1 in bovine heart submitochondr... | 19027304 |
| ADMET | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human MCF10A cells by MTT assay | 19027304 |
| NON-PROTEIN TARGET | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against mouse 3LL cells by MTT assay | 19027304 |
| MCF7 | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human MCF7 cells by MTT assay | 19027304 |
| A549 | IC50 | = | 13200.0 | nM | 4.88 | Cytotoxicity against human A549 cells by MTT assay | 19027304 |
| NON-PROTEIN TARGET | IC50 | = | 20300.0 | nM | 4.69 | Cytotoxicity against human M059K ATCC CRL2365 cells by MTT assay | 19027304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027304 | 10.1016/j.bmc.2008.10.071 | Unchecked | 4 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | NON-PROTEIN TARGET | 4 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | MCF7 | 3 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | ADMET | 2 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | M059J | 2 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | A549 | 2 |
Data from ChEMBL 36 via Core Engine