Detailed information for compound 1581657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.295 | Formula: C19H13Cl2N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NN1C(=O)CSC1c1ccc(cc1Cl)Cl
  • InChi: 1S/C19H13Cl2N3O4S/c20-10-5-6-13(14(21)7-10)19-24(16(26)9-29-19)22-15(25)8-23-17(27)11-3-1-2-4-12(11)18(23)28/h1-7,19H,8-9H2,(H,22,25)
  • InChiKey: BNJFFRYMWRZKOP-UHFFFAOYSA-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
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0616 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.048 0.048
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0042 0.0557 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0616 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0042 0.0557 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.0522 0.9378
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0042 0.0557 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.006 0.1074
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0042 0.0557 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0042 0.0557 1
Echinococcus granulosus voltage gated potassium channel 0.0011 0.006 0.1074
Loa Loa (eye worm) hypothetical protein 0.0042 0.0557 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0042 0.0557 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.006 0.1074
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0042 0.0557 1
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0582 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0436 0.7834
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.006 0.1074
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.006 0.1074
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.0522 0.9378
Trypanosoma brucei pteridine reductase 1 0.0042 0.0557 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0616 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0042 0.0557 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0042 0.0557 0.5
Loa Loa (eye worm) oxidoreductase 0.0042 0.0557 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0042 0.0557 1
Onchocerca volvulus 0.0042 0.0557 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0616 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.006 0.1028
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0616 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.048 0.048
Trypanosoma brucei oxidoreductase-like protein 0.0042 0.0557 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0042 0.0557 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.0522 0.9378
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0042 0.0557 0.5
Onchocerca volvulus 0.0042 0.0557 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.006 0.1028
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0616 1 1
Leishmania major oxidoreductase-like protein 0.0042 0.0557 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.006 0.1074
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0042 0.0557 0.5
Schistosoma mansoni dihydropteridine reductase 0.0042 0.0557 0.9568
Leishmania major pteridine reductase 1 0.0042 0.0557 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0582 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0616 1 1
Trichomonas vaginalis hypothetical protein 0.0616 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0042 0.0557 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.0522 0.9378
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0042 0.0557 0.9568

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 25.55 % Neurotoxicity in Swiss albino CF1 mouse assessed as decrease in locomotor activity at 30 mg/kg, ip after 4 hrs postdose ChEMBL. 21930331
Activity (ADMET) = 63.73 % Neurotoxicity in Swiss albino CF1 mouse assessed as decrease in locomotor activity at 30 mg/kg, ip after 0.5 hrs postdose ChEMBL. 21930331
MED (functional) = 30 mg kg-1 Anticonvulsant activity in ip dosed Swiss albino CF1 mouse assessed as protection against maximal electroshock-induced seizures after 4 hrs ChEMBL. 21930331
MED (functional) = 100 mg kg-1 Anticonvulsant activity in ip dosed Swiss albino CF1 mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures after 4 hrs ChEMBL. 21930331
MED (functional) = 100 mg kg-1 Anticonvulsant activity in ip dosed Swiss albino CF1 mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures after 0.5 hrs ChEMBL. 21930331
MTC (ADMET) = 300 mg kg-1 Neurotoxicity in ip dosed Swiss albino CF1 mouse assessed as minimum dose required to produce minimal motor deficit after 0.5 hrs by rotarod test ChEMBL. 21930331

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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