Detailed information for compound 1122266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 562.102 | Formula: C31H36ClN5O3
  • H donors: 2 H acceptors: 2 LogP: 3.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)CNC(=O)c1cn2c(CCN3CCNCCC3)cc3c2c(c1=O)cc(c3)CN1CCOCC1
  • InChi: 1S/C31H36ClN5O3/c32-25-4-2-22(3-5-25)19-34-31(39)28-21-37-26(6-10-35-9-1-7-33-8-11-35)18-24-16-23(17-27(29(24)37)30(28)38)20-36-12-14-40-15-13-36/h2-5,16-18,21,33H,1,6-15,19-20H2,(H,34,39)
  • InChiKey: RUPKOISBAYUEOC-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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.2184 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.1409 0.1395
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0111 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0111 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0111 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0111 0.0096
Echinococcus granulosus geminin 0.0164 0.2313 0.1901
Loa Loa (eye worm) hypothetical protein 0.0049 0.0509 0.0494
Loa Loa (eye worm) hypothetical protein 0.0156 0.2184 0.2172
Loa Loa (eye worm) hypothetical protein 0.0653 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0111 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0015 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.2313 0.1901
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0111 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0111 0.0096
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0015 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0653 1 1
Onchocerca volvulus 0.0024 0.0111 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.2313 0.1901
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0111 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0653 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0111 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0111 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0111 0.0096
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0111 1
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.1409 0.626
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0653 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0015 0.139
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0111 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.0111 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.2184 1
Echinococcus multilocularis hormone sensitive lipase 0.0653 1 1
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0509 0.192
Echinococcus multilocularis geminin 0.0164 0.2313 0.1901
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0015 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.2184 0.2172
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0111 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0111 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0111 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0111 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0111 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0509 0.192
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0111 1
Schistosoma mansoni hypothetical protein 0.0107 0.1409 0.0948
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0111 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0509 0.0494

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.