Detailed information for compound 1838944
Basic information
Technical information
- Name: Unnamed compound
- MW: 476.607 | Formula: C29H36N2O4
-
H donors: 1
H acceptors: 2
LogP: 5.71
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)O/N=C(/c2ccccc2)\N)C)C1)C
- InChi: 1S/C29H36N2O4/c1-18(32)34-21-13-15-28(2)20(17-21)9-10-22-23-11-12-25(29(23,3)16-14-24(22)28)27(33)35-31-26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3,(H2,30,31)/t21-,22-,23-,24-,28-,29-/m0/s1
- InChiKey: UWBJMHQAFHLVES-IRGTZXILSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | EST embl|AI107989|AI107989 comes from the 3' UTR, putative | 0.0267 | 0.4842 | 0.3976 |
| Loa Loa (eye worm) | hypothetical protein | 0.0467 | 0.9691 | 0.964 |
| Giardia lamblia | 5-AMP-activated protein kinase, gamma-1 subunit | 0.039 | 0.782 | 1 |
| Onchocerca volvulus | Alicorn homolog | 0.0111 | 0.1045 | 0.5 |
| Toxoplasma gondii | 5'-AMP-activated protein kinase subunit beta-1 family protein, putative | 0.0075 | 0.0166 | 0.5 |
| Brugia malayi | loechrig isoform VII | 0.039 | 0.782 | 0.7454 |
| Schistosoma mansoni | protein kinase subunit beta | 0.0127 | 0.1437 | 0.1838 |
| Schistosoma mansoni | protein kinase subunit gamma | 0.039 | 0.782 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0267 | 0.4842 | 0.6192 |
| Echinococcus multilocularis | AMPK beta subunit | 0.0127 | 0.1437 | 0.1838 |
| Trypanosoma cruzi | 5'-AMP-activated protein kinase subunit beta, putative | 0.0127 | 0.1437 | 0.5 |
| Echinococcus granulosus | 5' AMP activated protein kinase catalytic | 0.0267 | 0.4842 | 0.6192 |
| Trypanosoma brucei | 5'-AMP-activated protein kinase subunit beta | 0.0127 | 0.1437 | 0.5 |
| Echinococcus multilocularis | 5' AMP activated protein kinase catalytic | 0.0267 | 0.4842 | 0.6192 |
| Loa Loa (eye worm) | CAMK/CAMKL/AMPK protein kinase | 0.0267 | 0.4842 | 0.3976 |
| Echinococcus granulosus | AMPK beta subunit | 0.0127 | 0.1437 | 0.1838 |
| Trypanosoma cruzi | SNF1-related protein kinase regulatory subunit beta, putative | 0.0127 | 0.1437 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0127 | 0.1437 | 0.5 |
| Loa Loa (eye worm) | loechrig isoform VII | 0.039 | 0.782 | 0.7454 |
| Echinococcus multilocularis | 5' AMP activated protein kinase subunit gamma | 0.0358 | 0.7053 | 0.9019 |
| Echinococcus granulosus | 5' AMP activated protein kinase subunit gamma | 0.039 | 0.782 | 1 |
| Echinococcus multilocularis | 5' AMP activated protein kinase subunit gamma | 0.039 | 0.782 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 5.56 uM | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | ChEMBL. | 24211641 |
| Inhibition (functional) | = 70 % | Antiproliferative activity against human A431 cells at 10 uM after 72 hrs by MTT assay | ChEMBL. | 24211641 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 24211641 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3087968
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.