Detailed information for compound 1093808

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.602 | Formula: C30H24N4O3S
  • H donors: 2 H acceptors: 2 LogP: 5.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)C1C(=C(C)N=c2n1c(=O)c(=Cc1c[nH]c3c1cccc3)s2)C(=O)Nc1ccccc1
  • InChi: 1S/C30H24N4O3S/c1-18-26(28(35)33-21-10-4-3-5-11-21)27(19-9-8-12-22(15-19)37-2)34-29(36)25(38-30(34)32-18)16-20-17-31-24-14-7-6-13-23(20)24/h3-17,27,31H,1-2H3,(H,33,35)
  • InChiKey: RTMWVTVDAIPXBF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 Carboxylesterase family protein 0.00582983 0.0256209 0.0287329
Echinococcus granulosus acetylcholinesterase 0.0345031 0.63857 1
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Plasmodium vivax polyprenol reductase, putative 0.00463131 0 0.5
Onchocerca volvulus 0.00582983 0.0256209 1
Onchocerca volvulus 0.00582983 0.0256209 1
Schistosoma mansoni BC026374 protein (S09 family) 0.00582983 0.0256209 0.0401223
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.046344 0.891692 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.046344 0.891692 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00582983 0.0256209 0.0401223
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Entamoeba histolytica steroid 5-alpha reductase, putative 0.046344 0.891692 1
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Echinococcus granulosus neuroligin 0.00582983 0.0256209 0.0401223
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0345031 0.63857 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.00582983 0.0256209 0.0401223
Loa Loa (eye worm) carboxylesterase 0.00582983 0.0256209 0.0287329
Echinococcus granulosus BC026374 protein S09 family 0.00582983 0.0256209 0.0401223
Onchocerca volvulus 0.00582983 0.0256209 1
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Schistosoma mansoni gliotactin 0.00582983 0.0256209 0.0401223
Onchocerca volvulus 0.00582983 0.0256209 1
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Echinococcus granulosus carboxylesterase 5A 0.0345031 0.63857 1
Brugia malayi hypothetical protein 0.00582983 0.0256209 0.0287329
Mycobacterium tuberculosis Probable oxidoreductase 0.0514105 1 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.046344 0.891692 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0161337 0.245886 0.226057
Mycobacterium ulcerans hypothetical protein 0.046344 0.891692 0.888844
Echinococcus multilocularis carboxylesterase 5A 0.0345031 0.63857 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00582983 0.0256209 0.0401223
Echinococcus multilocularis acetylcholinesterase 0.0345031 0.63857 1
Loa Loa (eye worm) hypothetical protein 0.0345031 0.63857 0.716132
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00582983 0.0256209 0.0401223
Brugia malayi Carboxylesterase family protein 0.00582983 0.0256209 0.0287329
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.046344 0.891692 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.00582983 0.0256209 0.0401223
Mycobacterium ulcerans short chain dehydrogenase 0.0514105 1 1
Loa Loa (eye worm) carboxylesterase 0.00582983 0.0256209 0.0287329
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.046344 0.891692 1
Echinococcus multilocularis acetylcholinesterase 0.0345031 0.63857 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00463131 0 0.5
Brugia malayi Carboxylesterase family protein 0.00582983 0.0256209 0.0287329
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Loa Loa (eye worm) hypothetical protein 0.0345031 0.63857 0.716132
Brugia malayi Carboxylesterase family protein 0.0345031 0.63857 0.716132
Loa Loa (eye worm) acetylcholinesterase 1 0.0345031 0.63857 0.716132
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.046344 0.891692 0.5
Loa Loa (eye worm) hypothetical protein 0.00582983 0.0256209 0.0287329
Echinococcus multilocularis BC026374 protein (S09 family) 0.00582983 0.0256209 0.0401223
Onchocerca volvulus 0.00582983 0.0256209 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.046344 0.891692 1
Echinococcus granulosus acetylcholinesterase 0.0345031 0.63857 1
Schistosoma mansoni acetylcholinesterase 0.00582983 0.0256209 0.0401223
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0161337 0.245886 0.226057
Echinococcus granulosus para nitrobenzyl esterase 0.00582983 0.0256209 0.0401223
Trichomonas vaginalis spcc417.12 protein, putative 0.00582983 0.0256209 0.0287329
Brugia malayi Carboxylesterase family protein 0.00582983 0.0256209 0.0287329
Loa Loa (eye worm) carboxylesterase 0.0345031 0.63857 0.716132
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.046344 0.891692 1
Echinococcus multilocularis para nitrobenzyl esterase 0.00582983 0.0256209 0.0401223
Brugia malayi Carboxylesterase family protein 0.0345031 0.63857 0.716132
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.046344 0.891692 1
Loa Loa (eye worm) hypothetical protein 0.046344 0.891692 1
Giardia lamblia Synaptic glycoprotein SC2 0.00463131 0 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.00463131 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.00582983 0.0256209 0.0401223
Plasmodium falciparum polyprenol reductase, putative 0.00463131 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.00582983 0.0256209 0.0287329
Echinococcus multilocularis neuroligin 0.00582983 0.0256209 0.0401223

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.964 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 2.474 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.