Detailed information for compound 1064835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.9 | Formula: C26H30BrClN4
  • H donors: 2 H acceptors: 2 LogP: 8.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1cccc(c1)[C@H](Cc1ccc(cc1)Cl)CNc1ncnc(c1)NC1CCCCCC1
  • InChi: 1S/C26H30BrClN4/c27-22-7-5-6-20(15-22)21(14-19-10-12-23(28)13-11-19)17-29-25-16-26(31-18-30-25)32-24-8-3-1-2-4-9-24/h5-7,10-13,15-16,18,21,24H,1-4,8-9,14,17H2,(H2,29,30,31,32)/t21-/m1/s1
  • InChiKey: ZIKVRNXUEJJJCB-OAQYLSRUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References

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 protein dispatched 1 0.0047 0.201 0.0469
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.8105 0.774
Brugia malayi RNA binding protein 0.0062 0.3007 0.5303
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0395 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0395 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0395 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3007 0.1757
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.1617 0.3039
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0395 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3007 0.5652
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0395 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.3007 0.1658
Echinococcus multilocularis expressed conserved protein 0.0091 0.4927 0.3949
Loa Loa (eye worm) hypothetical protein 0.0023 0.0395 0.0742
Echinococcus granulosus expressed conserved protein 0.0091 0.4927 0.3949
Loa Loa (eye worm) hypothetical protein 0.0023 0.0395 0.0742
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0395 1
Brugia malayi TAR-binding protein 0.0062 0.3007 0.5303
Loa Loa (eye worm) hypothetical protein 0.0097 0.5321 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0395 1
Schistosoma mansoni hypothetical protein 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2243 0.4216
Loa Loa (eye worm) hypothetical protein 0.0042 0.1617 0.3039
Loa Loa (eye worm) hypothetical protein 0.0023 0.0395 0.0742
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3007 0.1757
Brugia malayi CHE-14 protein 0.0042 0.1617 0.2481
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3007 0.1757
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3007 0.1757
Echinococcus multilocularis geminin 0.0167 1 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.5321 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.5421 0.4603
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.8105 0.774
Loa Loa (eye worm) RNA binding protein 0.0062 0.3007 0.5652
Schistosoma mansoni hypothetical protein 0.0167 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3007 0.5303
Plasmodium falciparum acyl-CoA synthetase 0.0017 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1617 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0395 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0395 0.5
Onchocerca volvulus 0.0023 0.0395 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0395 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0395 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.5321 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3007 0.5652
Schistosoma mansoni patched 1 0.0042 0.1617 0.0118
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.5321 0.4418
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0395 0.5
Echinococcus granulosus tar DNA binding protein 0.0062 0.3007 0.1658
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3007 0.1757
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0395 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0395 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0395 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.5321 0.4418

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1540 nM Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry ChEMBL. 19596576

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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