Detailed information for compound 2256098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.158 | Formula: C27H31Cl2NO5
  • H donors: 1 H acceptors: 4 LogP: 5.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H](N1C(=O)[C@H](CC(=O)O)C[C@@H]([C@H]1c1ccc(cc1)Cl)c1cccc(c1)Cl)C(=O)OC(C)(C)C
  • InChi: InChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21+,22-,24+/m0/s1
  • InChiKey: ZEMLYWMOSZRCQL-STCFVSJZSA-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
Trypanosoma cruzi trypanothione reductase, putative 0.0019 0.0145 0.0875
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0361 0.438
Entamoeba histolytica hypothetical protein 0.0071 0.1477 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0145 0.036
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0019 0.0145 0.1398
Entamoeba histolytica hypothetical protein 0.0071 0.1477 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.2778 0.8837
Plasmodium vivax glutathione reductase, putative 0.0054 0.1034 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0355 0.4297
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.0145 0.0875
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0022 0.0218 0.1626
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0145 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0294 0.3565
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0295 0.3576
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.2778 0.8837
Entamoeba histolytica hypothetical protein 0.0071 0.1477 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0851 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0589 0.7143
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Brugia malayi MH2 domain containing protein 0.0121 0.2734 0.3265
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0294 0.3565
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.1477 0.368
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0361 0.438
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0295 0.3576
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0145 0.0145
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0145 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Toxoplasma gondii NADPH-glutathione reductase 0.0019 0.0145 0.1398
Echinococcus granulosus GPCR family 2 0.0047 0.0851 0.0851
Schistosoma mansoni hypothetical protein 0.0047 0.0851 0.2119
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0046 0.0825 0.0985
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.2901 0.2901
Entamoeba histolytica hypothetical protein 0.0071 0.1477 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0147 0.3395 0.4055
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0136 0.3125 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0059 0.0719
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0019 0.0145 0.1398
Brugia malayi hypothetical protein 0.0071 0.1477 0.1764
Loa Loa (eye worm) hypothetical protein 0.006 0.1184 0.1414
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0361 0.438
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0046 0.0825 0.2056
Schistosoma mansoni hypothetical protein 0.0047 0.0851 0.2119
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0019 0.0145 0.5
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0046 0.0825 0.7856
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0851 0.1016
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0046 0.0825 0.7856
Loa Loa (eye worm) hypothetical protein 0.0101 0.2218 0.2648
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0145 0.0173
Treponema pallidum NADH oxidase 0.0019 0.0145 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.0145 0.0875
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0145 0.0145
Onchocerca volvulus 0.006 0.1184 0.1414
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0015 0.0059 0.0059
Schistosoma mansoni hypothetical protein 0.0128 0.2901 0.7226
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0014 0.0019 0.0023
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0446 0.5403
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0589 0.7143
Plasmodium falciparum glutathione reductase 0.0054 0.1034 1
Echinococcus multilocularis GPCR, family 2 0.0047 0.0851 0.0851
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0019 0.0151 0.0945
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0014 0.0019 0.0023
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0851 0.1016
Brugia malayi hypothetical protein 0.0344 0.8374 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0019 0.0145 0.1398
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.2778 0.8837
Loa Loa (eye worm) phosphatidylinositol 3 0.0015 0.0059 0.0071
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.2734 0.3265
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0059 0.0719
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0421 0.5101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0825 1
Schistosoma mansoni hypothetical protein 0.0101 0.2218 0.5524
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.316 0.316
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0136 0.3125 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0825 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.3395 0.4055
Loa Loa (eye worm) phosphatidylinositol 3 0.0046 0.0825 0.0985
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0145 0.0875
Leishmania major trypanothione reductase 0.0054 0.1034 1
Plasmodium falciparum thioredoxin reductase 0.0054 0.1034 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0295 0.3576
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.059 0.5447
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0015 0.0059 0.0148
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0015 0.0059 0.0071
Plasmodium falciparum thioredoxin reductase 0.0019 0.0145 0.1398
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.1477 0.1477
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0019 0.0145 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0034 0.053 0.5124
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0019 0.0145 0.1398
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0046 0.0825 0.7856
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0294 0.3565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0059 0.0719
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0851 0.0851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0657 0.7958
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0019 0.0145 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1184 0.295
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Giardia lamblia GTOR 0.0046 0.0825 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0589 0.7143
Schistosoma mansoni hypothetical protein 0.0071 0.1477 0.368
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0145 0.0875
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0046 0.0825 0.0825
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.1034 0.2985
Brugia malayi glutathione reductase 0.0054 0.1034 0.1235
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0046 0.0825 0.7856
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0046 0.0825 0.7856
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.1034 0.1034
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0851 0.0851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Brugia malayi Thioredoxin reductase 0.0054 0.1034 0.1235
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0851 0.0851
Schistosoma mansoni thyroid hormone receptor 0.0138 0.316 0.7872
Loa Loa (eye worm) hypothetical protein 0.0344 0.8374 1
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.1034 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0036 0.059 0.5447
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0589 0.7143
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0147 0.3395 0.4055
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0019 0.0145 0.0875
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0145 0.0875
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.2218 0.2648
Loa Loa (eye worm) glutathione reductase 0.0054 0.1034 0.1235
Plasmodium falciparum glutathione reductase 0.0019 0.0145 0.1398
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0059 0.0719
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.2734 0.3265
Mycobacterium tuberculosis Probable reductase 0.0123 0.2778 0.8837
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0019 0.0145 0.0875
Trypanosoma brucei trypanothione reductase 0.0054 0.1034 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0295 0.3576
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.1034 0.1235
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.2778 0.8837
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0046 0.0825 0.7856
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0355 0.4297
Mycobacterium tuberculosis Probable oxidoreductase 0.0136 0.3125 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0019 0.0145 0.1398
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0145 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.1477 0.1477
Loa Loa (eye worm) hypothetical protein 0.0047 0.0851 0.1016
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0851 0.0851
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0046 0.0825 0.0825
Schistosoma mansoni thyroid hormone receptor 0.0138 0.316 0.7872
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.1034 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.2778 0.8837
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0147 0.3395 0.4055
Onchocerca volvulus 0.0344 0.8374 1
Schistosoma mansoni hypothetical protein 0.0047 0.0851 0.2119
Trypanosoma cruzi target of rapamycin kinase 3 0.0036 0.059 0.5447
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.1034 0.1034
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0145 0.0875
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0059 0.0719
Toxoplasma gondii thioredoxin reductase 0.0054 0.1034 1
Schistosoma mansoni hypothetical protein 0.0047 0.0851 0.2119
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.0145 0.1753
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.0145 0.1753
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0136 0.3125 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.053 0.6422
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0145 0.0875
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0015 0.0059 0.0059
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.2901 0.2901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0589 0.7143
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0825 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 nM Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay) BINDINGDB. No reference

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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