Detailed information for compound 986029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.813 | Formula: C18H13ClO2S
  • H donors: 0 H acceptors: 2 LogP: 5.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cl/C(=C\c1ccc2c(c1)cccc2)/S(=O)(=O)c1ccccc1
  • InChi: 1S/C18H13ClO2S/c19-18(22(20,21)17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h1-13H/b18-13+
  • InChiKey: WGPOGMBYHRNFGM-QGOAFFKASA-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
Brugia malayi Thioredoxin reductase 0.0055 0 0.5
Trypanosoma brucei trypanothione reductase 0.0055 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.4959 0.8342
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.4959 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.5944 1
Plasmodium falciparum glutathione reductase 0.0055 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.5944 1
Plasmodium vivax thioredoxin reductase, putative 0.0055 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0 0.5
Leishmania major trypanothione reductase 0.0055 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0055 0 0.5
Echinococcus multilocularis geminin 0.0196 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.4959 0.8342
Schistosoma mansoni hypothetical protein 0.0196 1 1
Toxoplasma gondii aminotransferase, putative 0.0176 0.8581 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.5944 1
Brugia malayi glutathione reductase 0.0055 0 0.5
Schistosoma mansoni hypothetical protein 0.0196 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.5944 1
Plasmodium vivax glutathione reductase, putative 0.0055 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0055 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0125 0.4959 0.8342
Loa Loa (eye worm) thioredoxin reductase 0.0055 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.4959 0.8342
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.4959 0.8342

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 5 % Inhibition of acetate buffer-induced hemozoin formation at 1.25 to 25 mM/well after 48 hrs ChEMBL. 19036479
Activity (functional) = 6.25 % Antimalarial activity as reduced parasitaemia at day 4 in Peter's assay against Plasmodium berghei ANKA infected in NIH mice (Mus musculus) at 20 mg/kg intraperitoneal dose 2 hrs post infection then daily over 4 days ChEMBL. 19036479
Activity (functional) = 72 % Antimalarial activity as survival in Peter's assay at day 4 against Plasmodium berghei ANKA infected in NIH mice (Mus musculus) at 25 mg/kg intraperitoneal dose 2 hrs post infection then daily over 4 days ChEMBL. 19036479
Activity (functional) = 84.59 % Antimalarial activity as inhibition of chloroquine-resistant Plasmodium falciparum mediated mice (Mus musculus) hemoglobin hydrolysis at 5 mM after 18 hrs ChEMBL. 19036479
Activity (functional) = 13.2 day Antimalarial activity as reduced parasitaemia at day 4 in Peter's assay against Plasmodium berghei ANKA infected in NIH mice (Mus musculus) at 25 mg/kg intraperitoneal dose 2 hrs post infection then daily for 4 days ChEMBL. 19036479
IC50 (functional) = 0.058 uM Antimalarial activity as parasite development after 48 hrs against chloroquine-sensitive Plasmodium falciparum W2 by FACS analysis ChEMBL. 19036479

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19036479

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

1 literature reference was collected for this gene.

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