Detailed information for compound 986257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 665.258 | Formula: C28H19BrCl4N4S
  • H donors: 0 H acceptors: 3 LogP: 9.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1c(nc(n1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)c1nnc(s1)C1(CC1)c1ccc(cc1Cl)Cl
  • InChi: 1S/C28H19BrCl4N4S/c1-2-23-24(26-35-36-27(38-26)28(11-12-28)20-10-6-17(31)14-22(20)33)34-25(19-9-5-16(30)13-21(19)32)37(23)18-7-3-15(29)4-8-18/h3-10,13-14H,2,11-12H2,1H3
  • InChiKey: YKWOLRRWZYZDMP-UHFFFAOYSA-N  

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
Homo sapiens cannabinoid receptor 2 (macrophage) 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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.1491 0.1683
Plasmodium falciparum thioredoxin reductase 0.0049 0 0.5
Mycobacterium leprae Possible D-ribose-binding protein 0.0264 0.4228 1
Onchocerca volvulus 0.0058 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0168 0.039
Plasmodium vivax glutathione reductase, putative 0.0049 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.1244 0.1404
Brugia malayi O-methyltransferase family protein 0.0058 0.0168 0.039
Schistosoma mansoni hypothetical protein 0.0177 0.2509 0.5677
Brugia malayi O-methyltransferase family protein 0.0058 0.0168 0.039
Loa Loa (eye worm) O-methyltransferase 0.0058 0.0168 0.039
Schistosoma mansoni hypothetical protein 0.0177 0.2509 0.5677
Schistosoma mansoni glutaminase 0.0268 0.4292 1
Mycobacterium tuberculosis Probable reductase 0.0113 0.1244 0.1404
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.1491 0.1683
Mycobacterium tuberculosis Probable methyltransferase 0.0058 0.0168 0.0189
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0058 0.0168 0.5
Toxoplasma gondii thioredoxin reductase 0.0049 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.1491 0.326
Treponema pallidum methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-1) 0.0264 0.4228 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.1491 0.1683
Echinococcus granulosus geminin 0.0177 0.2509 1
Trichomonas vaginalis glutaminase, putative 0.0268 0.4292 0.5
Loa Loa (eye worm) glutaminase 0.0268 0.4292 1
Mycobacterium ulcerans glutaminase 0.0268 0.4292 0.4195
Treponema pallidum methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-2) 0.0264 0.4228 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.1244 0.1404
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.1244 0.1404
Plasmodium vivax thioredoxin reductase, putative 0.0049 0 0.5
Onchocerca volvulus 0.0058 0.0168 0.5
Brugia malayi O-methyltransferase family protein 0.0058 0.0168 0.039
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0113 0.1244 0.2652
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0 0.5
Brugia malayi glutaminase DH11.1 0.0268 0.4292 1
Plasmodium falciparum glutathione reductase 0.0049 0 0.5
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.05 0.8861 1
Brugia malayi O-methyltransferase 0.0058 0.0168 0.039
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.1244 0.1404
Leishmania major trypanothione reductase 0.0049 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.1244 0.1404
Echinococcus multilocularis geminin 0.0177 0.2509 1
Loa Loa (eye worm) glutaminase 2 0.0268 0.4292 1
Trypanosoma brucei trypanothione reductase 0.0049 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.57 nM Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane ChEMBL. 19022666
IC50 (binding) > 10000 nM Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells ChEMBL. 19022666

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

1 literature reference was collected for this gene.

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