Detailed information for compound 1742963

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1514.33 | Formula: C73H74Cl2N10O22
  • H donors: 18 H acceptors: 17 LogP: 3.23 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCN(CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@@H](c3cc(c4c1cc(O)cc4O)c(O)cc3)NC(=O)[C@@H]1NC(=O)[C@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc1cc(Oc1ccc([C@H]2O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2NC(=O)C)O)O)cc1Cl)c5O)c(Cl)c4)NC(=O)[C@H](N)c1cc(Oc2cc3cc(O)c2)c(O)cc1)CC
  • InChi: 1S/C73H74Cl2N10O22/c1-4-85(5-2)16-6-15-77-68(98)59-41-27-38(89)28-47(92)54(41)40-21-33(9-11-45(40)90)56-69(99)84-61(72(102)83-59)65(107-73-60(78-30(3)87)64(95)63(94)53(29-86)106-73)34-10-14-49(43(75)22-34)105-52-25-36-24-51(62(52)93)104-48-13-7-31(17-42(48)74)18-44-66(96)80-57(70(100)82-58(36)71(101)81-56)35-19-37(88)26-39(20-35)103-50-23-32(8-12-46(50)91)55(76)67(97)79-44/h7-14,17,19-28,44,53,55-61,63-65,73,86,88-95H,4-6,15-16,18,29,76H2,1-3H3,(H,77,98)(H,78,87)(H,79,97)(H,80,96)(H,81,101)(H,82,100)(H,83,102)(H,84,99)/t44-,53+,55-,56-,57+,58-,59+,60+,61+,63-,64-,65-,73+/m1/s1
  • InChiKey: CTZHLXZHHFHTTC-GWMHOWJGSA-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 ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0228
Entamoeba histolytica alcohol dehydrogenase, putative 0.0079 0.0957 0.224
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.0159 0.0372
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.0159 0.0372
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.0159 0.0147
Mycobacterium ulcerans oxidoreductase 0.0274 0.3914 1
Schistosoma mansoni pol-related 0.0274 0.3914 0.3815
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0274 0.3914 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0103 0.0228
Onchocerca volvulus 0.0274 0.3914 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3914 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0103 0.0264
Trypanosoma brucei aldo-keto reductase, putative 0.0274 0.3914 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0103 0.0228
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Leishmania major prostaglandin f synthase, putative 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Leishmania major aldo-keto reductase-like protein 0.0274 0.3914 1
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.0159 0.0147
Echinococcus granulosus aldo keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Schistosoma mansoni hypothetical protein 0.004 0.0362 0.0206
Brugia malayi nuclear hormone receptor 0.0027 0.0159 0.0147
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0027 0.0159 0.0147
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Onchocerca volvulus 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.0159 0.0372
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0079 0.0957 0.224
Schistosoma mansoni aldo-keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0027 0.0159 0.0372
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0079 0.0957 0.081
Entamoeba histolytica aldose reductase, putative 0.0274 0.3914 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Echinococcus granulosus voltage gated potassium channel subunit 0.0079 0.0957 0.081
Echinococcus granulosus aldo keto reductase 0.0274 0.3914 0.3815
Onchocerca volvulus 0.0079 0.0957 0.224
Loa Loa (eye worm) hypothetical protein 0.0274 0.3914 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Brugia malayi steroid hormone receptor 0.0027 0.0159 0.0147
Mycobacterium ulcerans hypothetical protein 0.0079 0.0957 0.2417
Onchocerca volvulus 0.0274 0.3914 1
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.0159 0.0372
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Onchocerca volvulus 0.0274 0.3914 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.0159 0.0147
Mycobacterium ulcerans hypothetical protein 0.0023 0.0103 0.0228
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0079 0.0957 0.224
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3914 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0159 0.0147
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0103 0.0228
Echinococcus multilocularis aldehyde reductase 0.0194 0.2708 0.259
Giardia lamblia Aldose reductase 0.0274 0.3914 0.5
Entamoeba histolytica aldose reductase, putative 0.0274 0.3914 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0014 0.5
Trypanosoma brucei prostaglandin f synthase 0.0274 0.3914 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0027 0.0159 0.0147
Mycobacterium tuberculosis Conserved protein 0.0079 0.0957 0.2445
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3914 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Entamoeba histolytica aldose reductase, putative 0.0274 0.3914 1
Brugia malayi NADH-dependent xylose reductase 0.0079 0.0957 0.224
Trypanosoma cruzi aldo/keto reductase, putative 0.0274 0.3914 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Entamoeba histolytica alcohol dehydrogenase, putative 0.0079 0.0957 0.224
Schistosoma mansoni aldo-keto reductase 0.0274 0.3914 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0159 0.0147
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Brugia malayi ecdysteroid receptor 0.0027 0.0159 0.0147
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0228
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3914 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0362 0.0206
Toxoplasma gondii aldose reductase, putative 0.0274 0.3914 1
Plasmodium falciparum aldehyde reductase, putative 0.0079 0.0957 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Trypanosoma cruzi aldo-keto reductase 0.0274 0.3914 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0228
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0274 0.3914 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0103 0.0228
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.0159 0.0372
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.0159 0.0147
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.0159 0.0147
Echinococcus granulosus hypothetical protein 0.0274 0.3914 0.3815
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0228
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.0159 0.0147
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0103 0.0264
Schistosoma mansoni potassium channel beta 0.0079 0.0957 0.081
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3914 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0159 0.0147
Onchocerca volvulus 0.0274 0.3914 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0079 0.0957 0.2417
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Echinococcus granulosus aldehyde reductase 0.0194 0.2708 0.259
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0228
Onchocerca volvulus 0.0274 0.3914 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0362 0.0206
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.0159 0.0147
Plasmodium vivax aldehyde reductase, putative 0.0079 0.0957 1
Schistosoma mansoni microtubule-associated protein tau 0.0674 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.0159 0.0147
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.0159 0.0372
Echinococcus multilocularis voltage gated potassium channel subunit 0.0079 0.0957 0.081
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.0159 0.0147
Brugia malayi hypothetical protein 0.004 0.0362 0.068
Mycobacterium leprae Possible oxidoreductase 0.0079 0.0957 0.224
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Echinococcus multilocularis microtubule associated protein 2 0.0674 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Mycobacterium leprae Conserved hypothetical protein 0.0194 0.2708 0.6836
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.0159 0.0372
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0159 0.0147
Plasmodium falciparum aldo-keto reductase, putative 0.0079 0.0957 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0159 0.0147
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0228
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0079 0.0957 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0014 0.0037
Onchocerca volvulus 0.0274 0.3914 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0362 0.0206
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0274 0.3914 1
Brugia malayi nuclear receptor NHR-88 0.0027 0.0159 0.0147
Giardia lamblia Aldose reductase 0.0274 0.3914 0.5
Echinococcus granulosus aldo keto reductase 0.0274 0.3914 0.3815

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 64 ug ml-1 In vitro minimum inhibitory concentration against E. coli SKF 12140 ChEMBL. 2530352

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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