Detailed information for compound 1781977

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.572 | Formula: C24H21N3O3S2
  • H donors: 1 H acceptors: 3 LogP: 4.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c2c(sc3c2CCCC3)nc(n1c1ccc(cc1)S(=O)(=O)N)/C=C/c1ccccc1
  • InChi: 1S/C24H21N3O3S2/c25-32(29,30)18-13-11-17(12-14-18)27-21(15-10-16-6-2-1-3-7-16)26-23-22(24(27)28)19-8-4-5-9-20(19)31-23/h1-3,6-7,10-15H,4-5,8-9H2,(H2,25,29,30)/b15-10+
  • InChiKey: UAWLXGUUZYIOAK-XNTDXEJSSA-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
Mycobacterium ulcerans hypothetical protein 0.0095 0.1084 1
Echinococcus multilocularis tumor protein p63 0.0351 0.7339 0.7255
Brugia malayi hypoxia-induced factor 1 0.0157 0.2586 0.2586
Toxoplasma gondii hypothetical protein 0.0095 0.1084 1
Onchocerca volvulus 0.0051 0.0021 0.5
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.046 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0095 0.1084 1
Brugia malayi Cytochrome P450 family protein 0.0054 0.0093 0.0093
Mycobacterium tuberculosis Conserved hypothetical protein 0.0095 0.1084 1
Plasmodium falciparum protease, putative 0.0095 0.1084 0.5
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Toxoplasma gondii hypothetical protein 0.0095 0.1084 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0093 0.0073
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0123 0.1758 0.1498
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.0319 0.0319
Loa Loa (eye worm) hypoxia-induced factor 1 0.0157 0.2586 0.2571
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0064 0.0319 0.0166
Plasmodium vivax protease, putative 0.0095 0.1084 0.5
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.046 1 0.5
Chlamydia trachomatis hypothetical protein 0.0095 0.1084 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0123 0.0103
Trypanosoma brucei CAAX amino terminal protease, putative 0.046 1 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0123 0.1758 0.1498
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0319 0.0013
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0306 0.0306
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0306 0.0306
Echinococcus granulosus CAAX prenyl protease 2 0.046 1 1
Schistosoma mansoni lipoxygenase 0.0086 0.0858 0.0858
Treponema pallidum hypothetical protein 0.0095 0.1084 0.5
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0095 0.1084 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.046 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.0319 0.0166
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.0319 0.0013
Mycobacterium ulcerans integral membrane protein 0.0095 0.1084 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0319 0.0319
Schistosoma mansoni lipoxygenase 0.0123 0.1758 0.1758
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0095 0.1084 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.0319 0.0166
Entamoeba histolytica CAAX prenyl protease family 0.046 1 1
Toxoplasma gondii CAAX amino terminal protease family protein 0.0095 0.1084 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.046 1 1
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.046 1 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.046 1 1
Giardia lamblia Hypothetical protein 0.046 1 0.5
Brugia malayi hypothetical protein 0.017 0.2907 0.2907
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0319 0.0013
Mycobacterium tuberculosis Probable integral membrane protein 0.0095 0.1084 1
Loa Loa (eye worm) hypothetical protein 0.017 0.2907 0.2892
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.046 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0021 0.0021
Echinococcus granulosus tumor protein p63 0.0351 0.7339 0.7255

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.29 uM Cytotoxicity against human HepG2 cells assessed as cell survival after 48 hrs by SRB assay ChEMBL. 23708013

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23708013

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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