Detailed information for compound 814004

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.377 | Formula: C21H17N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCO2)NCC1Cc2c(O1)ccc(c2)c1cnccn1
  • InChi: 1S/C21H17N3O4/c25-21(14-2-4-19-20(9-14)27-12-26-19)24-10-16-8-15-7-13(1-3-18(15)28-16)17-11-22-5-6-23-17/h1-7,9,11,16H,8,10,12H2,(H,24,25)
  • InChiKey: KXDNRNPBHKQDBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.4318 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.4318 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.4318 0.5772
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.4318 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.7482 0.7482
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.4318 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.4318 0.4318
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.2773 0.6421
Loa Loa (eye worm) hypothetical protein 0.0017 0.2773 0.2773
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.7482 0.7482
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.7482 0.7482
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.4318 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.4318 1
Brugia malayi hypothetical protein 0.0035 0.7482 0.7482
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.4318 0.4318
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.2524 0.5844
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.4318 1
Entamoeba histolytica hypothetical protein 0.0035 0.7482 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.4318 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.4318 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.4318 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.2524 0.5844
Loa Loa (eye worm) hypothetical protein 0.0017 0.2773 0.2773
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.2524 0.5844
Loa Loa (eye worm) hypothetical protein 0.0017 0.2773 0.2773
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.7482 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.7482 0.7482
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.2773 1
Onchocerca volvulus 0.0023 0.4318 1
Entamoeba histolytica hypothetical protein 0.0035 0.7482 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.4318 0.5772
Brugia malayi AMP-binding enzyme family protein 0.0023 0.4318 0.4318
Loa Loa (eye worm) hypothetical protein 0.0023 0.4318 0.4318
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.4318 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.4318 0.4318
Loa Loa (eye worm) hypothetical protein 0.0017 0.2773 0.2773
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.2524 0.5844
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.4318 0.5772
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.4318 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.2773 0.2773
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.2773 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.2773 0.6421
Entamoeba histolytica hypothetical protein 0.0035 0.7482 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.4318 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.2773 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.4318 0.4318
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5

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.
 
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.