Detailed information for compound 1621794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 768.6 | Formula: C36H26F10N4O4++
  • H donors: 2 H acceptors: 4 LogP: 6.83 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC[n+]1ccc(cc1)c1nc(oc1C(C(F)(F)F)(F)F)c1ccc(cc1)c1ccc(cc1)c1oc(c(n1)c1cc[n+](cc1)CCO)C(C(F)(F)F)(F)F
  • InChi: 1S/C36H26F10N4O4/c37-33(38,35(41,42)43)29-27(23-9-13-49(14-10-23)17-19-51)47-31(53-29)25-5-1-21(2-6-25)22-3-7-26(8-4-22)32-48-28(24-11-15-50(16-12-24)18-20-52)30(54-32)34(39,40)36(44,45)46/h1-16,51-52H,17-20H2/q+2
  • InChiKey: CEQPWVIOZDWEIM-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
Echinococcus granulosus roundabout 2 0.0033 0.0102 0.0102
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0035 0.0126 0.5143
Loa Loa (eye worm) fatty acid synthase 0.0136 0.1869 0.5323
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0138 0.191 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0035 0.0126 0.5
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0035 0.0126 0.0359
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0206 0.3072 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0138 0.1901 0.6044
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0099 0.1233 0.3791
Echinococcus granulosus mitogen activated protein kinase 14 0.0138 0.191 0.191
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0042 0.026 0.0505
Mycobacterium ulcerans Type I modular polyketide synthase 0.0138 0.1901 0.6023
Onchocerca volvulus 0.0151 0.2138 0.1911
Onchocerca volvulus Fatty acid synthase homolog 0.0248 0.3802 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0138 0.1901 0.6044
Loa Loa (eye worm) hypothetical protein 0.0231 0.3511 1
Loa Loa (eye worm) acyl carrier protein 0.0063 0.0621 0.1768
Mycobacterium ulcerans Type I modular polyketide synthase 0.0138 0.1901 0.6023
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0115 0.1506 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0133 0.1828 0.5799
Echinococcus granulosus neuroglian 0.003 0.0045 0.0045
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0138 0.191 0.5439
Toxoplasma gondii type I fatty acid synthase, putative 0.0146 0.2048 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0035 0.0126 0.066
Echinococcus granulosus mitogen activated protein kinase 11 0.0138 0.191 0.191
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0111 0.1438 0.4155
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 0.2706 0.7708
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0245 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0146 0.2048 0.6541
Brugia malayi P38 map kinase family protein 2 0.0138 0.191 0.4748
Mycobacterium tuberculosis Conserved protein 0.0041 0.0245 0.0455
Loa Loa (eye worm) hypothetical protein 0.0077 0.0859 0.2446
Loa Loa (eye worm) hypothetical protein 0.0033 0.0102 0.0291
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0089 0.1068 0.4903
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0035 0.0126 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0206 0.3072 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0138 0.191 1
Mycobacterium tuberculosis Hypothetical protein 0.0041 0.0245 0.0455
Echinococcus multilocularis mitogen activated protein kinase 11 0.0138 0.191 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0098 0.1218 0.5682
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0138 0.191 1
Echinococcus granulosus twitchin 0.003 0.0054 0.0054
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0043 0.0276 0.0558
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0133 0.1828 0.5799
Mycobacterium leprae Probable polyketide synthase Pks1 0.0146 0.2048 0.6337
Brugia malayi AMP-binding enzyme family protein 0.0128 0.1745 0.4338
Brugia malayi Immunoglobulin I-set domain containing protein 0.0184 0.2706 0.6729
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0035 0.0126 0.0126
Echinococcus multilocularis mitogen activated protein kinase 11 0.0138 0.191 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0128 0.1745 0.4969
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0091 0.1098 0.3299
Onchocerca volvulus 0.0239 0.3655 0.9285
Mycobacterium ulcerans polyketide synthase 0.0138 0.1901 0.6023
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0138 0.1901 0.581
Onchocerca volvulus Tyrosine kinase homolog 0.0156 0.2225 0.2336
Mycobacterium ulcerans polyketide synthase 0.0146 0.2048 0.6522
Echinococcus multilocularis roundabout 2 0.0033 0.0102 0.0535
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0146 0.2048 0.6541
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0111 0.1438 0.4452
Mycobacterium leprae Polyketide synthase Pks13 0.0206 0.3072 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0043 0.0276 0.0508
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0138 0.1901 0.581
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.007 0.0729 0.3136
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0035 0.0126 0.5
Schistosoma mansoni nephrin 0.003 0.0045 0.1831
Brugia malayi AMP-binding enzyme family protein 0.0042 0.026 0.0646
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0146 0.2048 0.6522
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0138 0.1901 0.6044
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0035 0.0126 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0138 0.1901 0.6023
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0111 0.1438 0.4452
Loa Loa (eye worm) hypothetical protein 0.0033 0.0102 0.0291
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0035 0.0126 0.0313
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0146 0.2048 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0078 0.0878 0.2593
Leishmania major hypothetical protein, conserved 0.0041 0.0245 0.0667
Brugia malayi Methyltransferase-like protein 4 0.0041 0.0245 0.0609
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0112 0.1469 0.4587
Echinococcus multilocularis neuroglian 0.003 0.0045 0.0235
Giardia lamblia Methyltransferase like 2 0.0041 0.0245 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0128 0.1745 0.5519
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0056 0.0489 0.128
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0146 0.2048 0.6541
Mycobacterium ulcerans thioesterase TesA 0.0115 0.1506 0.4682
Schistosoma mansoni cell adhesion molecule 0.0031 0.0057 0.2337
Schistosoma mansoni methyltransferase-related 0.0041 0.0245 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0138 0.1901 0.6023
Mycobacterium ulcerans polyketide synthase MbtD 0.0042 0.026 0.0454
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0146 0.2048 0.6522
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0261 0.4022 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0091 0.1098 0.2941
Mycobacterium ulcerans thioesterase 0.0115 0.1506 0.4682
Loa Loa (eye worm) hypothetical protein 0.0031 0.0057 0.0163
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0206 0.3072 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0138 0.191 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0138 0.191 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0031 0.0057 0.0057
Mycobacterium ulcerans polyketide synthase Pks9 0.0091 0.1098 0.3299
Mycobacterium tuberculosis Probable thioesterase TesA 0.0115 0.1506 0.4711
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0047 0.0346 0.0795
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0138 0.1901 0.4726
Echinococcus multilocularis mitogen activated protein kinase 14 0.0138 0.191 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0146 0.2048 0.6337

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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