Detailed information for compound 400046

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]2OC2OC(CO)C(C(C2NC(=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-ADHWQFGPSA-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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0159 0.0147
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0079 0.0957 0.224
Onchocerca volvulus 0.0274 0.3914 1
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0103 0.0264
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.0159 0.0147
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Mycobacterium ulcerans oxidoreductase 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 0.0023 0.0103 0.0228
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Brugia malayi NADH-dependent xylose reductase 0.0079 0.0957 0.224
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0228
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.0159 0.0147
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.0159 0.0372
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Plasmodium falciparum aldo-keto reductase, putative 0.0079 0.0957 1
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Brugia malayi ecdysteroid receptor 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Leishmania major aldo-keto reductase-like protein 0.0274 0.3914 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0274 0.3914 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0079 0.0957 0.081
Echinococcus multilocularis microtubule associated protein 2 0.0674 1 1
Schistosoma mansoni aldo-keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.0159 0.0372
Echinococcus granulosus aldo keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Trypanosoma brucei aldo-keto reductase, putative 0.0274 0.3914 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0274 0.3914 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.0159 0.0147
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Mycobacterium leprae Conserved hypothetical protein 0.0194 0.2708 0.6836
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3914 1
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Onchocerca volvulus 0.0274 0.3914 1
Mycobacterium ulcerans hypothetical protein 0.0079 0.0957 0.2417
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Onchocerca volvulus 0.0274 0.3914 1
Onchocerca volvulus 0.0079 0.0957 0.224
Schistosoma mansoni pol-related 0.0274 0.3914 0.3815
Onchocerca volvulus 0.0274 0.3914 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.0159 0.0372
Onchocerca volvulus 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Mycobacterium leprae Possible oxidoreductase 0.0079 0.0957 0.224
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Mycobacterium tuberculosis Conserved protein 0.0079 0.0957 0.2445
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.0159 0.0372
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.0159 0.0147
Mycobacterium ulcerans hypothetical protein 0.0023 0.0103 0.0228
Giardia lamblia Aldose reductase 0.0274 0.3914 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0228
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0014 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0274 0.3914 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0103 0.0228
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Plasmodium vivax aldehyde reductase, putative 0.0079 0.0957 1
Schistosoma mansoni potassium channel beta 0.0079 0.0957 0.081
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.0159 0.0147
Echinococcus granulosus hypothetical protein 0.0274 0.3914 0.3815
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0079 0.0957 0.224
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0103 0.0228
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0228
Plasmodium falciparum aldehyde reductase, putative 0.0079 0.0957 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3914 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3914 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
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 Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0159 0.0147
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 Nuclear hormone receptor family member nhr-1 0.0027 0.0159 0.0147
Brugia malayi hypothetical protein 0.004 0.0362 0.068
Echinococcus granulosus aldo keto reductase 0.0274 0.3914 0.3815
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Entamoeba histolytica hypothetical protein 0.004 0.0362 0.068
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0362 0.0206
Trypanosoma cruzi aldo-keto reductase 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
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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Entamoeba histolytica aldose reductase, putative 0.0274 0.3914 1
Echinococcus multilocularis aldehyde reductase 0.0194 0.2708 0.259
Mycobacterium tuberculosis Probable oxidoreductase 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
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3914 1
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
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Onchocerca volvulus 0.0027 0.0159 0.0147
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.0159 0.0372
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.0159 0.0372
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0372
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0228
Schistosoma mansoni microtubule-associated protein tau 0.0674 1 1
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-1 0.0027 0.0159 0.0372
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0159 0.0147
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.0159 0.0147
Brugia malayi nuclear hormone receptor 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.0159 0.0372
Echinococcus granulosus aldo keto reductase 0.0274 0.3914 0.3815
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0079 0.0957 0.081
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0362 0.0206
Echinococcus multilocularis aldo keto reductase 0.0274 0.3914 0.3815
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0014 0.0037
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
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
Echinococcus granulosus aldehyde reductase 0.0194 0.2708 0.259
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.0159 0.0147
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0079 0.0957 0.224
Loa Loa (eye worm) oxidoreductase 0.0274 0.3914 1
Giardia lamblia Aldose reductase 0.0274 0.3914 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.0159 0.0147
Onchocerca volvulus 0.0274 0.3914 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0079 0.0957 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0103 0.0228
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0159 0.0147
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0079 0.0957 0.2417
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.0159 0.0147
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3914 0.3815
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0362 0.0206
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0159 0.0147
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0274 0.3914 1
Onchocerca volvulus Protein ultraspiracle homolog 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
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3914 1
Schistosoma mansoni hypothetical protein 0.004 0.0362 0.0206
Echinococcus granulosus aldo keto reductase family 1 member B4 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 oxidoreductase, aldo/keto reductase family protein 0.0274 0.3914 1
Brugia malayi nuclear receptor NHR-88 0.0027 0.0159 0.0147
Brugia malayi steroid hormone receptor 0.0027 0.0159 0.0147
Echinococcus multilocularis voltage gated potassium channel subunit 0.0079 0.0957 0.081
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.0159 0.0147
Schistosoma mansoni aldo-keto reductase 0.0274 0.3914 0.3815
Leishmania major prostaglandin f synthase, putative 0.0274 0.3914 1
Entamoeba histolytica aldose reductase, putative 0.0274 0.3914 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0159 0.0147
Entamoeba histolytica aldose reductase, putative 0.0274 0.3914 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3914 0.3815
Toxoplasma gondii aldose reductase, putative 0.0274 0.3914 1
Trypanosoma brucei prostaglandin f synthase 0.0274 0.3914 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.95 mg kg-1 Subcutaneously administration into mice infected with Streptococcus pyogenes C 203 ChEMBL. 2530352
MIC (functional) = 0.06 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus epidermis ATCC 12228 ChEMBL. 2530352
MIC (functional) = 0.12 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus aureus Tour ChEMBL. 2530352
MIC (functional) = 0.12 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus pyogenes C 203 ChEMBL. 2530352
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus faecalis ATCC 7080 ChEMBL. 2530352
MIC (functional) = 0.5 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus pneumoniae UC41 ChEMBL. 2530352
MIC (functional) = 64 ug ml-1 In vitro minimum inhibitory concentration against E. coli SKF 12140 ChEMBL. 2530352
MIC (functional) = 128 ug ml-1 In vitro minimum inhibitory concentration against Proteus vulgaris X 19 ATCC 881 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

1 literature reference was collected for this gene.

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