Compound Detail
CHEMBL464549
dleta-lac-Acetogenin Enter ChEMBL ID:
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CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC)O2)O1
Basic Information
| ChEMBL ID | CHEMBL464549 |
| Name | dleta-lac-Acetogenin |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUCMVFPGZUARCL-VHNXJUCRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
482.8
MW (Da)
7.87
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.74 | 8.21 | 1.8 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidas... | 16621539 |
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Bos taurus (bovine) heart submitochondrial NADH complex 1 by NADH ... | - |
| Unchecked | IC50 | = | 10.4 | nM | 7.98 | Inhibition of Electron transport protein complex 1 in bovine heart submitochondr... | 19027304 |
| Unchecked | IC50 | = | 12.3 | nM | 7.91 | Inhibition of Electron transport protein complex 1 in bovine heart submitochondr... | 19027304 |
| NON-PROTEIN TARGET | IC50 | = | 990.0 | nM | 6.0 | Cytotoxicity against mouse 3LL cells by MTT assay | 19027304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027304 | 10.1016/j.bmc.2008.10.071 | Unchecked | 2 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | MCF7 | 2 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | NON-PROTEIN TARGET | 2 |
| 16621539 | 10.1016/j.bmcl.2006.03.082 | Mitochondrial complex I; NADH oxidoreductase | 1 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | ADMET | 1 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | M059J | 1 |
| 19027304 | 10.1016/j.bmc.2008.10.071 | A549 | 1 |
| - | 10.1584/jpestics.31.156 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine