Detailed information for compound 1134701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.65 | Formula: C29H37N7O
  • H donors: 1 H acceptors: 3 LogP: 6.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCCN(CC1)c1nc(Nc2cc(ccc2C)C(C)(C)C)c2c(n1)ncn2C
  • InChi: 1S/C29H37N7O/c1-20-8-9-21(29(2,3)4)18-24(20)31-27-25-26(30-19-34(25)5)32-28(33-27)36-15-7-14-35(16-17-36)22-10-12-23(37-6)13-11-22/h8-13,18-19H,7,14-17H2,1-6H3,(H,31,32,33)
  • InChiKey: RANSDWOMMFYOAX-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0018 0.2799 0.2799
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.2799 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.7802 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.4359 0.5587
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4359 0.5587
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.7766 0.7766
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4359 0.6416
Brugia malayi Inositol-1 0.0037 0.7802 0.7802
Entamoeba histolytica hypothetical protein 0.0037 0.7766 0.9955
Brugia malayi hypothetical protein 0.0037 0.7766 0.7766
Loa Loa (eye worm) hypothetical protein 0.0024 0.4359 0.4359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.7802 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.2799 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4359 0.5587
Onchocerca volvulus 0.0024 0.4359 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.7802 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.4359 0.5587
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.6794 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.4359 0.5587
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.7802 0.7802
Loa Loa (eye worm) hypothetical protein 0.0024 0.4359 0.4359
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4359 0.6416
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.7802 0.7802
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.7802 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2547 0.3749
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.6794 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.7802 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4359 0.5587
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.2799 0.412
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4359 0.5587
Loa Loa (eye worm) hypothetical protein 0.0018 0.2799 0.2799
Schistosoma mansoni inositol monophosphatase 0.0037 0.7802 0.7802
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.7802 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4359 0.4359
Loa Loa (eye worm) hypothetical protein 0.0018 0.2799 0.2799
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.7802 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.2799 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4359 0.5587
Entamoeba histolytica hypothetical protein 0.0037 0.7766 0.9955
Loa Loa (eye worm) hypothetical protein 0.0024 0.4359 0.4359
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4359 0.4359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4359 0.4359
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.2799 0.3588
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.4359 0.5587
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.7766 0.7766
Loa Loa (eye worm) hypothetical protein 0.0018 0.2799 0.2799
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.4359 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2547 0.3749
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.7802 1
Entamoeba histolytica hypothetical protein 0.0037 0.7766 0.9955
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2547 0.3749
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.7802 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.4359 0.5587
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.7766 0.7766
Mycobacterium ulcerans hypothetical protein 0.0024 0.4359 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2547 0.3749
Loa Loa (eye worm) inositol-1 0.0037 0.7802 0.7802
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.4359 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.4359 0.6416
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.7802 0.7802
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4359 0.5587
Loa Loa (eye worm) hypothetical protein 0.0018 0.2799 0.2799
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.4359 0.6416
Entamoeba histolytica hypothetical protein 0.0037 0.7766 0.9955
Schistosoma mansoni hypothetical protein 0.0037 0.7766 0.7766
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.7802 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.7802 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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