Detailed information for compound 1820606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.179 | Formula: C18H10F5IN2O4
  • H donors: 1 H acceptors: 2 LogP: 4.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Ic1oc(nc1c1ccc(cc1)OC(F)(F)F)COc1ccc(c(c1F)C(=O)N)F
  • InChi: 1S/C18H10F5IN2O4/c19-10-5-6-11(14(20)13(10)17(25)27)28-7-12-26-15(16(24)29-12)8-1-3-9(4-2-8)30-18(21,22)23/h1-6H,7H2,(H2,25,27)
  • InChiKey: CKFPXPMPOHEKTH-UHFFFAOYSA-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
Brugia malayi Methyltransferase-like protein 4 0.0052 0.0537 0.064
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0043 0.029 0.2015
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0054 0.0601 0.0936
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0043 0.029 0.018
Mycobacterium tuberculosis Probable thioesterase TesA 0.0143 0.316 0.4875
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0215 0.0332
Brugia malayi Thioredoxin reductase 0.0053 0.058 0.0691
Leishmania major 4-coumarate:coa ligase-like protein 0.0054 0.0584 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0043 0.029 0.0076
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0122 0.2537 0.3913
Loa Loa (eye worm) acyl carrier protein 0.0079 0.1319 0.1275
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0043 0.029 0.5
Mycobacterium ulcerans polyketide synthase MbtC 0.0043 0.029 0.0451
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0043 0.029 0.0345
Brugia malayi AMP-binding enzyme family protein 0.0054 0.0584 0.0696
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.2925 0.4512
Toxoplasma gondii type I fatty acid synthase, putative 0.0123 0.2561 0.5673
Loa Loa (eye worm) hypothetical protein 0.0041 0.0215 0.0021
Loa Loa (eye worm) hypothetical protein 0.0054 0.0584 0.044
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0172 0.3982 0.6142
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0054 0.0584 0.091
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0172 0.3982 0.6202
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.058 0.0372
Mycobacterium ulcerans beta-lactamase 0.0041 0.0215 0.0336
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.007 0.1046 0.1613
Trypanosoma brucei trypanothione reductase 0.0053 0.058 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0215 0.0336
Mycobacterium leprae Probable lipase LipE 0.0041 0.0215 0.0336
Mycobacterium tuberculosis Conserved protein 0.0041 0.0215 0.0332
Brugia malayi AMP-binding enzyme family protein 0.0054 0.0584 0.0696
Onchocerca volvulus 0.0177 0.4108 0.5083
Onchocerca volvulus 0.0315 0.8082 1
Schistosoma mansoni hypothetical protein 0.0382 1 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.7396 0.8182
Loa Loa (eye worm) hypothetical protein 0.0054 0.0584 0.044
Mycobacterium ulcerans Type I modular polyketide synthase 0.0172 0.3982 0.6202
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0141 0.3084 0.4757
Mycobacterium tuberculosis Conserved protein 0.0041 0.0215 0.0332
Schistosoma mansoni hypothetical protein 0.0382 1 1
Plasmodium falciparum glutathione reductase 0.0053 0.058 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0089 0.1606 0.3363
Mycobacterium ulcerans acyl-CoA synthetase 0.0054 0.0584 0.091
Onchocerca volvulus 0.0041 0.0215 0.0267
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0043 0.029 0.0105
Mycobacterium ulcerans polyketide synthase Pks13 0.0257 0.642 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0172 0.3982 0.6202
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0134 0.0207
Loa Loa (eye worm) glutathione reductase 0.0053 0.058 0.0435
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0054 0.0601 0.0927
Mycobacterium ulcerans Type I modular polyketide synthase 0.0172 0.3982 0.6202
Mycobacterium tuberculosis Probable dehydrogenase 0.0122 0.2537 0.3913
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0215 0.0332
Mycobacterium ulcerans hypothetical protein 0.0041 0.0215 0.0336
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0177 0.4108 0.6336
Mycobacterium ulcerans hypothetical protein 0.0054 0.0584 0.091
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0043 0.029 0.0451
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0054 0.0584 0.0901
Onchocerca volvulus 0.0041 0.0215 0.0267
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0183 0.4288 0.6615
Leishmania major 4-coumarate:coa ligase-like protein 0.0054 0.0584 1
Loa Loa (eye worm) fatty acid synthase 0.017 0.3916 0.4227
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0112 0.225 0.4921
Mycobacterium ulcerans thioesterase TesA 0.0143 0.316 0.4922
Brugia malayi RNA, U transporter 1 0.0093 0.1701 0.2026
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0054 0.0584 0.0901
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.058 0.0372
Mycobacterium ulcerans polyketide synthase 0.0172 0.3982 0.6202
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.2925 0.4512
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0124 0.2594 0.4001
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0043 0.029 0.2424
Schistosoma mansoni methyltransferase-related 0.0052 0.0537 0.0329
Echinococcus granulosus snurportin 1 0.0347 0.8996 0.8974
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0122 0.2537 0.3913
Mycobacterium leprae Probable polyketide synthase Pks1 0.0183 0.4288 0.6679
Brugia malayi AMP-binding enzyme family protein 0.0177 0.4108 0.4893
Mycobacterium ulcerans fatty acid synthase Fas 0.0054 0.0601 0.0936
Mycobacterium tuberculosis Probable reductase 0.0122 0.2537 0.3913
Toxoplasma gondii type I fatty acid synthase, putative 0.0185 0.4351 1
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0215 0.0332
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0122 0.2537 0.3913
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.058 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0257 0.642 0.9903
Loa Loa (eye worm) hypothetical protein 0.0041 0.0215 0.0021
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0098 0.1855 0.2861
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0215 0.0336
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0054 0.0584 0.091
Onchocerca volvulus 0.0041 0.0215 0.0267
Mycobacterium ulcerans thioesterase 0.0143 0.316 0.4922
Toxoplasma gondii thioredoxin reductase 0.0053 0.058 0.0881
Schistosoma mansoni hypothetical protein 0.0347 0.8996 0.8974
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0347 0.8996 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0326 0.8396 1
Brugia malayi beta-lactamase 0.0041 0.0215 0.0257
Leishmania major hypothetical protein, conserved 0.0052 0.0537 0.8734
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0053 0.0568 0.0876
Loa Loa (eye worm) beta-lactamase 0.0041 0.0215 0.0021
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0114 0.2312 0.3602
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0054 0.0584 0.091
Mycobacterium ulcerans lipase LipD 0.0041 0.0215 0.0336
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0183 0.4288 0.6679
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0139 0.3019 0.4702
Mycobacterium ulcerans acyl-CoA synthetase 0.0054 0.0584 0.091
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0054 0.0584 0.091
Brugia malayi glutathione reductase 0.0053 0.058 0.0691
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0172 0.3982 0.6142
Plasmodium vivax glutathione reductase, putative 0.0053 0.058 1
Brugia malayi AMP-binding enzyme family protein 0.0055 0.0631 0.0751
Onchocerca volvulus Fatty acid synthase homolog 0.031 0.7939 0.9822
Mycobacterium ulcerans fatty-acid-CoA ligase 0.004 0.0197 0.0307
Mycobacterium tuberculosis Conserved protein 0.0041 0.0215 0.0332
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.058 1
Giardia lamblia Methyltransferase like 2 0.0052 0.0537 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0167 0.3831 0.5909
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0059 0.0747 0.1152
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0172 0.3982 0.4743
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0043 0.029 0.0076
Mycobacterium ulcerans polyketide synthase 0.0183 0.4288 0.6679
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0177 0.4108 0.4445
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0134 0.0207
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0537 1
Echinococcus multilocularis geminin 0.0382 1 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0043 0.029 0.2038
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0114 0.2312 0.3602
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0143 0.316 0.4922
Mycobacterium ulcerans polyketide synthase Pks9 0.0114 0.2312 0.3602
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0043 0.029 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0139 0.3019 0.4702
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0183 0.4288 0.6679
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0134 0.0207
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0043 0.029 0.0076
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0043 0.029 0.2038
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0172 0.3982 0.6202
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.004 0.0197 0.0304
Mycobacterium tuberculosis Possible penicillin-binding protein 0.026 0.6483 1
Mycobacterium ulcerans polyketide synthase MbtD 0.0053 0.0568 0.0885
Mycobacterium tuberculosis Conserved protein 0.0052 0.0537 0.0829
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0043 0.029 0.2038
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0043 0.029 0.0451
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0215 0.0332
Leishmania major 4-coumarate:coa ligase-like protein 0.0054 0.0584 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0215 0.0484
Mycobacterium ulcerans Type I modular polyketide synthase 0.0172 0.3982 0.6202
Entamoeba histolytica acyl-CoA synthetase, putative 0.0071 0.1082 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.058 0.0894
Onchocerca volvulus 0.0054 0.0584 0.0723
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0183 0.4288 0.6615
Echinococcus multilocularis snurportin 1 0.0347 0.8996 0.8974
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0215 0.0336
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0139 0.3019 0.4702
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0183 0.4288 0.6679
Brugia malayi AMP-binding enzyme family protein 0.0054 0.0584 0.0696
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0215 0.0332
Loa Loa (eye worm) hypothetical protein 0.0096 0.1814 0.1838
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0134 0.0207
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0122 0.2537 0.3913
Loa Loa (eye worm) hypothetical protein 0.0041 0.0215 0.0021
Leishmania major trypanothione reductase 0.0053 0.058 0.9884
Loa Loa (eye worm) hypothetical protein 0.0041 0.0215 0.0021
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0257 0.642 0.9903
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0215 0.0332
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0215 0.0332
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0183 0.4288 0.6615
Loa Loa (eye worm) hypothetical protein 0.0041 0.0215 0.0021
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0167 0.3831 0.5909
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0183 0.4288 0.6679
Brugia malayi beta-lactamase family protein 0.0041 0.0215 0.0257
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0215 0.0021
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.2925 0.4557
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.058 0.0435
Loa Loa (eye worm) hypothetical protein 0.0054 0.0584 0.044
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0054 0.0584 0.091
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0172 0.3982 0.6142
Mycobacterium ulcerans acyl-CoA synthetase 0.0054 0.0584 0.091
Plasmodium falciparum thioredoxin reductase 0.0053 0.058 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0043 0.029 0.2424
Loa Loa (eye worm) hypothetical protein 0.0041 0.0215 0.0021
Mycobacterium leprae Polyketide synthase Pks13 0.0257 0.642 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0054 0.0584 0.091
Brugia malayi beta-lactamase family protein 0.0041 0.0215 0.0257
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0215 0.0257
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0122 0.2537 0.3951
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0042 0.0257 0.0396
Mycobacterium tuberculosis Hypothetical protein 0.0052 0.0537 0.0829
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.2925 0.4512

Activities

Activity type Activity value Assay description Source Reference
MIC (binding) = 0.06 ug ml-1 Inhibition of Staphylococcus aureus ATCC 29213 FtsZ-mediated cell division phenotype ChEMBL. 24287381

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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