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

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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