Detailed information for compound 1650298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.531 | Formula: C17H16N4S3
  • H donors: 0 H acceptors: 0 LogP: 4.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N(C)C)/N=c/1\ss/c(=N\c2ccccc2)/n1c1ccccc1
  • InChi: 1S/C17H16N4S3/c1-20(2)15(22)19-17-21(14-11-7-4-8-12-14)16(23-24-17)18-13-9-5-3-6-10-13/h3-12H,1-2H3/b18-16-,19-17-
  • InChiKey: DXNDTEDEDHZVKV-YGGBKCGDSA-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
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.1052 0.09 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.4177 0.5035 0.6442
Brugia malayi AMP-binding enzyme family protein 0.3916 0.4689 0.4653
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0643 0.0359 0.0377
Entamoeba histolytica acyl-CoA synthetase, putative 0.0423 0.0069 0.5
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.1317 0.125 0.1533
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.2383 0.2661 0.3363
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.4177 0.5035 0.6442
Mycobacterium ulcerans polyketide synthase 0.4438 0.5379 0.6889
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0423 0.0069 0.0761
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.1052 0.09 0.1079
Mycobacterium ulcerans Type I modular polyketide synthase 0.4177 0.5035 0.6442
Loa Loa (eye worm) hypothetical protein 0.0643 0.0359 0.0332
Echinococcus granulosus NADH dehydrogenase 0.0423 0.0069 0.0761
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.4438 0.5379 0.6889
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.2118 0.2311 0.4223
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0601 0.0303 0.2822
Brugia malayi AMP-binding enzyme family protein 0.1289 0.1213 0.1153
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.4438 0.5379 0.6889
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.4177 0.5035 0.6442
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0643 0.0359 0.0377
Loa Loa (eye worm) fatty acid synthase 0.4136 0.498 0.5622
Echinococcus granulosus acyl carrier protein mitochondrial 0.0423 0.0069 0.0761
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.1052 0.09 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0643 0.0359 0.0377
Plasmodium vivax hypothetical protein, conserved 0.0601 0.0303 0.2822
Mycobacterium ulcerans polyketide synthase 0.4177 0.5035 0.6442
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1052 0.09 1
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.1052 0.09 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.2757 0.3156 0.4006
Mycobacterium tuberculosis Polyketide synthase Pks2 0.4063 0.4884 0.6246
Mycobacterium tuberculosis Polyketide synthase Pks12 0.4438 0.5379 0.6889
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.1024 0.0863 0.1031
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.1052 0.09 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.3358 0.3951 0.5037
Mycobacterium ulcerans polyketide synthase Pks9 0.2757 0.3156 0.4006
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.625 0.7777 1
Brugia malayi Methyltransferase-like protein 4 0.1263 0.1179 0.1118
Treponema pallidum acyl carrier protein 0.0423 0.0069 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.3916 0.4689 0.5994
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.4438 0.5379 0.6889
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.1052 0.09 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.1052 0.09 0.749
Onchocerca volvulus Fatty acid synthase homolog 0.7556 0.9505 1
Mycobacterium ulcerans polyketide synthase MbtC 0.1052 0.09 0.1079
Loa Loa (eye worm) hypothetical protein 0.2334 0.2596 0.2893
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.2719 0.3106 0.5719
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.2757 0.3156 0.4006
Mycobacterium tuberculosis Conserved protein 0.1263 0.1179 0.144
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.1695 0.1751 0.2182
Loa Loa (eye worm) AMP-binding enzyme family protein 0.3916 0.4689 0.5289
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.4177 0.5035 0.6442
Mycobacterium ulcerans polyketide synthase Pks13 0.625 0.7777 1
Leishmania major hypothetical protein, conserved 0.1263 0.1179 1
Toxoplasma gondii type I fatty acid synthase, putative 0.4438 0.5379 1
Loa Loa (eye worm) acyl carrier protein 0.1927 0.2058 0.2278
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1052 0.09 0.0837
Loa Loa (eye worm) hypothetical protein 0.7027 0.8805 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.4177 0.5035 0.6442
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.4438 0.5379 0.6889
Toxoplasma gondii type I fatty acid synthase, putative 0.2984 0.3456 0.6378
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0643 0.0359 0.0377
Schistosoma mansoni methyltransferase-related 0.1263 0.1179 1
Echinococcus granulosus AMP dependent ligase 0.0423 0.0069 0.0761
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.1289 0.1213 0.1485
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.4177 0.5035 0.6442
Mycobacterium tuberculosis Hypothetical protein 0.1263 0.1179 0.144
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.4177 0.5035 0.6442
Echinococcus multilocularis NADH dehydrogenase 0.0423 0.0069 0.0761
Mycobacterium ulcerans thioesterase TesA 0.3493 0.4129 0.5268
Mycobacterium ulcerans fatty acid synthase Fas 0.1317 0.125 0.1533
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0643 0.0359 0.0377
Loa Loa (eye worm) hypothetical protein 0.0643 0.0359 0.0332
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.1052 0.09 0.1079
Onchocerca volvulus 0.7296 0.916 0.9635
Giardia lamblia Methyltransferase like 2 0.1263 0.1179 0.5
Mycobacterium ulcerans polyketide synthase MbtD 0.1289 0.1213 0.1485
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.3358 0.3951 0.5037
Mycobacterium tuberculosis Probable thioesterase TesA 0.3493 0.4129 0.5268
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.1052 0.09 0.1566
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.1052 0.09 0.749
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.1052 0.09 1
Toxoplasma gondii type I fatty acid synthase 0.0643 0.0359 0.0547
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.1052 0.09 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.4438 0.5379 0.6889
Mycobacterium ulcerans Type I modular polyketide synthase 0.4177 0.5035 0.6442
Entamoeba histolytica acyl-CoA synthetase, putative 0.0423 0.0069 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.4438 0.5379 0.6889
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.4063 0.4884 0.6246
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.1317 0.125 0.1533
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.1052 0.09 0.0952
Mycobacterium tuberculosis Polyketide synthase Pks13 0.625 0.7777 1
Onchocerca volvulus 0.3916 0.4689 0.4897
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.1427 0.1396 0.1722
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.4438 0.5379 0.6889
Mycobacterium leprae Polyketide synthase Pks13 0.625 0.7777 1
Echinococcus multilocularis AMP dependent ligase 0.0423 0.0069 0.0761
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.3011 0.3492 0.4441
Mycobacterium ulcerans thioesterase 0.3493 0.4129 0.5268
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.3493 0.4129 0.5268
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.4177 0.5035 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.3358 0.3951 0.5037
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.1052 0.09 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.3413 0.4024 0.5131
Trichomonas vaginalis conserved hypothetical protein 0.1263 0.1179 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.903 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.787 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.672 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.609 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.599 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.588 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.483 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.305 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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