Detailed information for compound 1743321
Basic information
Technical information
- Name: Unnamed compound
- MW: 541.608 | Formula: C26H34F7NOS
-
H donors: 0
H acceptors: 0
LogP: 8.54
Rotable bonds: 16
Rule of 5 violations (Lipinski): 2 - SMILES: C=CC[C@H](OCC(C(C(F)(F)F)(F)F)(F)F)CC/C(=C/C=C/CC/C=C\[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C
- InChi: 1S/C26H34F7NOS/c1-4-10-21(35-17-24(27,28)25(29,30)26(31,32)33)14-13-18(2)11-8-6-5-7-9-12-20-16-36-23(34-20)22-15-19(22)3/h4,6,8-9,11-12,19-22H,1,5,7,10,13-17H2,2-3H3/b8-6+,12-9-,18-11+/t19-,20+,21-,22+/m0/s1
- InChiKey: HGCDJQSTTNFSJA-TYVKBFTFSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tubulin, beta 2B class IIb | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | tubulin gamma chain | tubulin, beta 2B class IIb | 445 aa | 438 aa | 32.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Schistosoma mansoni | L-lactate dehydrogenase | 0.0281 | 1 | 1 |
| Leishmania major | cytosolic malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Brugia malayi | Malate dehydrogenase, cytoplasmic | 0.0109 | 0.3162 | 0.3162 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Loa Loa (eye worm) | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0281 | 1 | 1 |
| Echinococcus multilocularis | L lactate dehydrogenase B chain | 0.0281 | 1 | 1 |
| Leishmania major | mitochondrial malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Trypanosoma cruzi | cytosolic malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trypanosoma cruzi | mitochondrial malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0281 | 1 | 1 |
| Plasmodium falciparum | L-lactate dehydrogenase | 0.0281 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Leishmania major | glycosomal malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus multilocularis | L lactate dehydrogenase | 0.0172 | 0.5652 | 0.5652 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0281 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0053 | 0.0933 | 0.2949 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trypanosoma cruzi | glycosomal malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Echinococcus multilocularis | lactate dehydrogenase protein | 0.0281 | 1 | 1 |
| Leishmania major | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Mycobacterium ulcerans | malate dehydrogenase | 0.0109 | 0.3162 | 0.5 |
| Echinococcus granulosus | lactate dehydrogenase protein | 0.0281 | 1 | 1 |
| Trypanosoma cruzi | cytosolic malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Echinococcus granulosus | lactate dehydrogenase a | 0.0281 | 1 | 1 |
| Schistosoma mansoni | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus granulosus | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Entamoeba histolytica | malate dehydrogenase, putative | 0.0281 | 1 | 1 |
| Entamoeba histolytica | malate dehydrogenase, putative | 0.0109 | 0.3162 | 0.3162 |
| Schistosoma mansoni | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus multilocularis | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Echinococcus granulosus | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Toxoplasma gondii | lactate dehydrogenase LDH2 | 0.0281 | 1 | 1 |
| Echinococcus granulosus | cytosolic malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0053 | 0.0933 | 0.2949 |
| Plasmodium vivax | malate dehydrogenase, putative | 0.0281 | 1 | 1 |
| Toxoplasma gondii | lactate dehydrogenase LDH1 | 0.0281 | 1 | 1 |
| Echinococcus granulosus | L lactate dehydrogenase | 0.0172 | 0.5652 | 0.5652 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Plasmodium falciparum | lactate dehydrogenase, putative | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus multilocularis | cytosolic malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Leishmania major | malate dehydrogenase, putative | 0.0281 | 1 | 1 |
| Trypanosoma brucei | cytosolic malate dehydrogenase | 0.0109 | 0.3162 | 1 |
| Loa Loa (eye worm) | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Wolbachia endosymbiont of Brugia malayi | malate dehydrogenase | 0.0281 | 1 | 0.5 |
| Schistosoma mansoni | malate dehydrogenase | 0.0281 | 1 | 1 |
| Trypanosoma cruzi | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Giardia lamblia | Malate dehydrogenase | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Echinococcus multilocularis | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Trypanosoma brucei | malate dehydrogenase-related | 0.0109 | 0.3162 | 1 |
| Trypanosoma brucei | mitochondrial malate dehydrogenase | 0.0109 | 0.3162 | 1 |
| Trypanosoma cruzi | glycosomal malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Mycobacterium tuberculosis | Probable malate dehydrogenase Mdh | 0.0109 | 0.3162 | 0.5 |
| Schistosoma mansoni | L-lactate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus granulosus | lactate dehydrogenase a | 0.0281 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Echinococcus granulosus | cytosolic malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Chlamydia trachomatis | malate dehydrogenase | 0.0109 | 0.3162 | 0.5 |
| Entamoeba histolytica | malate dehydrogenase,cytoplasmic, putative | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus multilocularis | cytosolic malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Schistosoma mansoni | malate dehydrogenase | 0.0109 | 0.3162 | 0.3162 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Toxoplasma gondii | malate dehydrogenase MDH | 0.0281 | 1 | 1 |
| Plasmodium falciparum | malate dehydrogenase | 0.0281 | 1 | 1 |
| Trypanosoma brucei | glycosomal malate dehydrogenase | 0.0109 | 0.3162 | 1 |
| Echinococcus granulosus | L lactate dehydrogenase B chain | 0.0281 | 1 | 1 |
| Trypanosoma cruzi | malate dehydrogenase, putative | 0.0109 | 0.3162 | 1 |
| Leishmania major | malate dehydrogenase, putative | 0.0109 | 0.3162 | 0.3162 |
| Plasmodium vivax | lactate/malate dehydrogenase, putative | 0.0109 | 0.3162 | 0.3162 |
| Mycobacterium leprae | PROBABLE MALATE DEHYDROGENASE MDH | 0.0109 | 0.3162 | 0.5 |
| Brugia malayi | Probable malate dehydrogenase, mitochondrial precursor | 0.0109 | 0.3162 | 0.3162 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0281 | 1 | 1 |
| Plasmodium vivax | lactate dehydrogenase | 0.0281 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | > 10 uM | Tested for 50% growth inhibitory concentration by using MCF-7 cell lines. | ChEMBL. | 11960501 |
| IC50 (functional) | = 5.4 uM | Inhibition of tubulin polymerization in human ovarian cancer cell lines | ChEMBL. | 11960501 |
| Inhibition (functional) | = 12 % | Tested for colchicine binding inhibition, using human ovarian cancer cell lines (at 5 microM ) | ChEMBL. | 11960501 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL2369023
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.