Detailed information for compound 1781978

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.556 | Formula: C27H24N2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(c(/C=C/c2ccccc2)nc2c1c1CCCCc1s2)C(C(=O)O)Cc1ccccc1
  • InChi: 1S/C27H24N2O3S/c30-26-24-20-13-7-8-14-22(20)33-25(24)28-23(16-15-18-9-3-1-4-10-18)29(26)21(27(31)32)17-19-11-5-2-6-12-19/h1-6,9-12,15-16,21H,7-8,13-14,17H2,(H,31,32)/b16-15+
  • InChiKey: UPSVNLZOILUFCN-FOCLMDBBSA-N  


Substructure search Similarity search

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
Chlamydia trachomatis hypothetical protein 0.006 0.0851 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.091 0.1109
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0945 0.1152
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0928 0.0819
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0692 0.0844
Loa Loa (eye worm) hypothetical protein 0.0292 0.8201 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0292 0.8201 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0945 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.0945 0.0023
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.049 0.0598
Brugia malayi Cytochrome P450 family protein 0.0054 0.0653 0.0796
Onchocerca volvulus 0.0051 0.0559 1
Plasmodium vivax protease, putative 0.006 0.0851 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.091 0.1109
Schistosoma mansoni single-minded 0.005 0.0533 0.065
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0292 0.8201 1
Brugia malayi CAAX amino terminal protease family protein 0.0292 0.8201 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0928 0.1132
Mycobacterium ulcerans integral membrane protein 0.006 0.0851 0.8871
Brugia malayi PAS domain containing protein 0.005 0.0533 0.065
Schistosoma mansoni lipoxygenase 0.0122 0.2801 0.3415
Schistosoma mansoni lipoxygenase 0.0085 0.1639 0.1999
Loa Loa (eye worm) RNA binding protein 0.0062 0.091 0.1109
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0928 0.9798
Treponema pallidum hypothetical protein 0.006 0.0851 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0928 0.8214
Echinococcus multilocularis tumor protein p63 0.0348 1 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0292 0.8201 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0945 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.091 0.1109
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0533 0.065
Schistosoma mansoni tar DNA-binding protein 0.0062 0.091 0.1109
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0122 0.2801 0.2714
Loa Loa (eye worm) hypothetical protein 0.0051 0.0559 0.0682
Brugia malayi hypoxia-induced factor 1 0.0155 0.3869 0.4717
Giardia lamblia Hypothetical protein 0.0292 0.8201 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0945 0.0836
Echinococcus multilocularis tar DNA binding protein 0.0062 0.091 0.08
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0119 0.0145
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0122 0.2801 0.2714
Loa Loa (eye worm) TAR-binding protein 0.0062 0.091 0.1109
Mycobacterium ulcerans hypothetical protein 0.006 0.0851 0.8871
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.049 0.0598
Schistosoma mansoni tar DNA-binding protein 0.0062 0.091 0.1109
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0945 1
Brugia malayi TAR-binding protein 0.0062 0.091 0.1109
Echinococcus granulosus tar DNA binding protein 0.0062 0.091 0.08
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.3869 0.4717
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0928 0.9798
Echinococcus granulosus CAAX prenyl protease 2 0.0292 0.8201 0.8179
Loa Loa (eye worm) hypothetical protein 0.0168 0.4282 0.5222
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0928 0.0819
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.091 0.1109
Entamoeba histolytica CAAX prenyl protease family 0.0292 0.8201 1
Brugia malayi hypothetical protein 0.0168 0.4282 0.5222
Loa Loa (eye worm) hypothetical protein 0.0049 0.049 0.0598
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0292 0.8201 1
Mycobacterium ulcerans hypothetical protein 0.006 0.0851 0.8871
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0292 0.8201 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0653 0.0796
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0292 0.8201 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0292 0.8201 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0928 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0928 0.9798
Schistosoma mansoni tar DNA-binding protein 0.0062 0.091 0.1109
Plasmodium falciparum protease, putative 0.006 0.0851 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.049 0.0598
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0945 0.0836
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0559 0.0682
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0063 0.0945 0.1152
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0928 0.1132
Echinococcus multilocularis CAAX prenyl protease 2 0.0292 0.8201 0.8179
Brugia malayi RNA binding protein 0.0062 0.091 0.1109

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 31.54 uM Cytotoxicity against human HepG2 cells assessed as cell survival after 48 hrs by SRB assay ChEMBL. 23708013

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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