Detailed information for compound 1296347

Basic information

Technical information
  • TDR Targets ID: 1296347
  • Name: methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2-chloro-6-f luorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4 ,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
  • MW: 389.803 | Formula: C17H21ClFNO6
  • H donors: 4 H acceptors: 5 LogP: 0.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1C[C@@]2([C@H](N1Cc1c(F)cccc1Cl)C[C@H]([C@H]([C@H]2O)O)O)O
  • InChi: 1S/C17H21ClFNO6/c1-26-16(24)11-6-17(25)13(5-12(21)14(22)15(17)23)20(11)7-8-9(18)3-2-4-10(8)19/h2-4,11-15,21-23,25H,5-7H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1
  • InChiKey: MJYOOCUZXLYJPS-CXECBNLGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2-chloro-6-fluoro-phenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
  • (2S,3aS,4R,5R,6R,7aR)-1-[(2-chloro-6-fluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid methyl ester
  • (2S,3aS,4R,5R,6R,7aR)-1-(2-chloro-6-fluoro-benzyl)-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid methyl ester
  • NCGC00142299-01
  • SDCCGMLS-0091844.P001
  • UPCMLD10ADHK002069:001

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 lamin 0.0027 0.3556 0.5373
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.6619 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.2726 0.2818
Loa Loa (eye worm) hypothetical protein 0.0024 0.2726 0.2726
Loa Loa (eye worm) hypothetical protein 0.0018 0.1198 0.1198
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.3556 0.3312
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.6619 0.5352
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.2726 0.2818
Echinococcus multilocularis lamin 0.0027 0.3556 0.5373
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.2726 0.313
Loa Loa (eye worm) intermediate filament protein 0.0027 0.3556 0.3556
Brugia malayi intermediate filament protein 0.0027 0.3556 0.3312
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.2656 0.4012
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.2726 0.2818
Loa Loa (eye worm) hypothetical protein 0.0018 0.1198 0.1198
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.6619 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.2656 0.4012
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.6619 1
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.6619 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.1198 0.0435
Schistosoma mansoni lamin 0.0027 0.3556 0.2272
Loa Loa (eye worm) hypothetical protein 0.0018 0.1198 0.1198
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.6619 1
Brugia malayi hypothetical protein 0.0034 0.528 0.5101
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.2726 0.2818
Echinococcus multilocularis musashi 0.0027 0.3556 0.5373
Brugia malayi AMP-binding enzyme family protein 0.0024 0.2726 0.245
Loa Loa (eye worm) hypothetical protein 0.0024 0.2726 0.2726
Loa Loa (eye worm) hypothetical protein 0.0027 0.3556 0.3556
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.3556 0.3556
Echinococcus granulosus intermediate filament protein 0.0027 0.3556 0.5373
Loa Loa (eye worm) hypothetical protein 0.0024 0.2726 0.2726
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.6619 0.6159
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.1198 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.2726 0.2818
Loa Loa (eye worm) hypothetical protein 0.0018 0.1198 0.1198
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.6619 1
Schistosoma mansoni ap endonuclease 0.0039 0.6619 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.6619 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.2726 0.2818
Echinococcus granulosus lamin dm0 0.0027 0.3556 0.5373
Schistosoma mansoni lamin 0.0027 0.3556 0.2272
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.2726 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.6619 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.2726 0.2818
Loa Loa (eye worm) hypothetical protein 0.0018 0.1198 0.1198
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0365 0.0365
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.6619 0.6619
Onchocerca volvulus 0.0027 0.3556 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.6619 0.6159
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.6619 0.6491
Echinococcus multilocularis lamin dm0 0.0027 0.3556 0.5373
Schistosoma mansoni ap endonuclease 0.0039 0.6619 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.3556 0.2272
Onchocerca volvulus 0.0027 0.3556 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.2726 0.245
Loa Loa (eye worm) hypothetical protein 0.0026 0.343 0.343
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.2726 0.313
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.2726 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.2726 0.2818
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.6619 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.2726 0.245
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.6619 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. 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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