Detailed information for compound 922395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.06 | Formula: C24H23ClN6O4S2
  • H donors: 2 H acceptors: 6 LogP: 4.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCC(CC1)S(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)NC(=O)c1cc(ccc1Cl)n1cccn1
  • InChi: 1S/C24H23ClN6O4S2/c1-30-11-7-16(8-12-30)37(34,35)17-4-6-20-21(14-17)36-24(27-20)29-23(33)28-22(32)18-13-15(3-5-19(18)25)31-10-2-9-26-31/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H2,27,28,29,32,33)
  • InChiKey: LWQMVQKPXBEQRF-UHFFFAOYSA-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
Homo sapiens growth hormone secretagogue 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0089 0.3033 0.3033
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0234 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0234 1 1
Trypanosoma cruzi p450 reductase, putative 0.0234 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0089 0.3033 0.5
Mycobacterium tuberculosis Probable monooxygenase 0.0027 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0089 0.3033 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0118 0.4402 0.4402
Schistosoma mansoni cytochrome P450 reductase 0.0234 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0027 0 0.5
Leishmania major p450 reductase, putative 0.0234 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0234 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0207 0.8717 0.8159
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0089 0.3033 0.3033
Echinococcus multilocularis methionine synthase reductase 0.0144 0.5684 0.5684
Plasmodium vivax flavodoxin domain containing protein 0.0207 0.8717 0.8717
Mycobacterium tuberculosis Probable oxidoreductase 0.0027 0 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0089 0.3033 0.3033
Giardia lamblia Hypothetical protein 0.0207 0.8717 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0144 0.5684 0.5684
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0234 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0234 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0089 0.3033 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0234 1 1
Treponema pallidum flavodoxin 0.0089 0.3033 1
Echinococcus granulosus methionine synthase reductase 0.0144 0.5684 0.5684
Loa Loa (eye worm) FAD binding domain-containing protein 0.0144 0.5684 0.5684
Brugia malayi flavodoxin family protein 0.0089 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0089 0.3033 0.5
Onchocerca volvulus 0.0027 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0207 0.8717 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0234 1 1
Leishmania major cytochrome P450 reductase, putative 0.0207 0.8717 0.8717
Brugia malayi FAD binding domain containing protein 0.0144 0.5684 0.5684
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0089 0.3033 0.3033
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0234 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0234 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0116 0.4316 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0234 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0089 0.3033 0.3033
Chlamydia trachomatis sulfite reductase 0.0144 0.5684 1
Plasmodium vivax hypothetical protein, conserved 0.0089 0.3033 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0234 1 1
Brugia malayi FAD binding domain containing protein 0.0234 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0234 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0116 0.4316 1
Mycobacterium tuberculosis Possible oxygenase 0.0027 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0234 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0089 0.3033 0.3033
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0027 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0234 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0116 0.4316 0.4316
Plasmodium falciparum nitric oxide synthase, putative 0.0234 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0089 0.3033 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0234 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0089 0.3033 0.3033
Leishmania major hypothetical protein, conserved 0.0089 0.3033 0.3033

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 1.5 uM Cmax in CD1 mouse at 2 mg/kg, po by LC-MS/MS method ChEMBL. 24967667
IC50 (binding) = 15 nM Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method ChEMBL. 24967667
max activation (binding) = 96 % Inverse agonist activity at human GHS-R1a expressed in Tango U2OS-GHS-R1a cells by FLIPR based assay ChEMBL. 24967667

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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