Detailed information for compound 1465099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 696.642 | Formula: C31H39Cl2N5O7S
  • H donors: 3 H acceptors: 7 LogP: 1.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)C[N+]12CC[N+](CC1)(CC2)CCc1ccc2c3c1cccc3S(=O)(=O)N2CC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C.[Cl-].[Cl-]
  • InChi: 1S/C31H37N5O7S.2ClH/c1-18-22(29(31(40)41)34-28(18)26(19(2)37)30(34)39)16-33-23-7-6-20(21-4-3-5-24(27(21)23)44(33,42)43)8-9-35-10-13-36(14-11-35,15-12-35)17-25(32)38;;/h3-7,18-19,26,28,37H,8-17H2,1-2H3,(H-2,32,38,40,41);2*1H/t18-,19+,26+,28+,35?,36?;;/m0../s1
  • InChiKey: YYQLWSDTHNWAEO-MOGKIRCKSA-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 multilocularis polycomb protein SCMH1 0.0046 0.0141 0.007
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.1645 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1645 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1211 0.7324 0.7324
Schistosoma mansoni tyrosinase precursor 0.0404 0.2348 0.2979
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0634 0.072
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0634 0.072
Entamoeba histolytica hypothetical protein 0.0037 0.0088 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0404 0.2348 0.2348
Echinococcus granulosus tar DNA binding protein 0.0126 0.0634 0.072
Schistosoma mansoni hypothetical protein 0.0162 0.0858 0.1014
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0833 0.4995 0.6469
Echinococcus multilocularis vesicular acetylcholine transporter 0.1211 0.7324 0.9539
Onchocerca volvulus 0.0404 0.2348 0.3206
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0179 0.0967 0.1158
Brugia malayi Common central domain of tyrosinase family protein 0.0404 0.2348 0.2348
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.0634 0.0634
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.018 0.018
Brugia malayi hypothetical protein 0.0026 0.002 0.002
Onchocerca volvulus 0.0046 0.0141 0.0193
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0088 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.018 0.0121
Onchocerca volvulus 0.0404 0.2348 0.3206
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0141 0.007
Schistosoma mansoni hypothetical protein 0.0277 0.1567 0.195
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0088 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.1645 1 1
Leishmania major hypothetical protein, conserved 0.0026 0.002 0.002
Onchocerca volvulus 0.0404 0.2348 0.3206
Schistosoma mansoni microtubule-associated protein tau 0.1267 0.7674 1
Loa Loa (eye worm) tyrosinase 1 0.0404 0.2348 0.2348
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1645 1 1
Brugia malayi mbt repeat family protein 0.0046 0.0141 0.0141
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0141 0.007
Schistosoma mansoni hypothetical protein 0.0162 0.0858 0.1014
Brugia malayi mbt repeat family protein 0.0046 0.0141 0.0141
Brugia malayi vesicular acetylcholine transporter unc-17 0.1211 0.7324 0.7324
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0 0.5
Onchocerca volvulus 0.0404 0.2348 0.3206
Brugia malayi RNA binding protein 0.0126 0.0634 0.0634
Loa Loa (eye worm) hypothetical protein 0.0841 0.5043 0.5043
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.002 0.5
Loa Loa (eye worm) RNA binding protein 0.0126 0.0634 0.0634
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0634 0.072
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0404 0.2348 0.2348
Echinococcus multilocularis microtubule associated protein 2 0.1267 0.7674 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.018 0.0121
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0141 0.0141
Schistosoma mansoni vesicular acetylcholine transporter 0.1211 0.7324 0.9539
Mycobacterium ulcerans hypothetical protein 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0088 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0404 0.2348 0.2348
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0404 0.2348 0.2348
Echinococcus granulosus vesicular acetylcholine transporter 0.1211 0.7324 0.9539
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0634 0.072
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.018 0.0121
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.018 0.0121
Loa Loa (eye worm) hypothetical protein 0.0046 0.0141 0.0141
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0179 0.0967 0.1158
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1211 0.7324 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.018 0.018
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.002 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.002 0.5
Loa Loa (eye worm) MBCTL1 0.0052 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0026 0.002 0.002
Echinococcus granulosus geminin 0.0162 0.0858 0.1014
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0141 0.007
Brugia malayi TAR-binding protein 0.0126 0.0634 0.0634
Brugia malayi hypothetical protein 0.0037 0.0088 0.0088
Echinococcus granulosus microtubule associated protein 2 0.1267 0.7674 1
Loa Loa (eye worm) TAR-binding protein 0.0126 0.0634 0.0634
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0141 0.007
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.0634 0.0634
Echinococcus multilocularis tar DNA binding protein 0.0126 0.0634 0.072
Loa Loa (eye worm) ShTK domain-containing protein 0.0404 0.2348 0.2348
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.018 0.0121
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0141 0.007
Echinococcus multilocularis geminin 0.0162 0.0858 0.1014
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0404 0.2348 0.2348
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0634 0.072
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0 0.5
Schistosoma mansoni tyrosinase precursor 0.0404 0.2348 0.2979
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0141 0.007
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0 0.5
Brugia malayi ShTK domain containing protein 0.0404 0.2348 0.2348
Loa Loa (eye worm) hypothetical protein 0.0404 0.2348 0.2348
Loa Loa (eye worm) ShTK domain-containing protein 0.0404 0.2348 0.2348
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0141 0.0193

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.74 Susceptibility to hog kidney dehydropeptidase-I. ChEMBL. 10201828

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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