Detailed information for compound 917572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.279 | Formula: C16H15Cl2N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2n(C)c(=O)n(c2cc1NS(=O)(=O)c1cccc(c1Cl)Cl)C
  • InChi: 1S/C16H15Cl2N3O4S/c1-20-11-7-10(13(25-3)8-12(11)21(2)16(20)22)19-26(23,24)14-6-4-5-9(17)15(14)18/h4-8,19H,1-3H3
  • InChiKey: RTAFOJSIAMCXTI-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 chemokine (C-C motif) receptor 4 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 chemokine (C-C motif) receptor 4 360 aa 316 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0162 0.3334 0.3334
Loa Loa (eye worm) hypothetical protein 0.0023 0.0112 0.0112
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0723 0.0723
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0112 0.0335
Treponema pallidum flavodoxin 0.0062 0.1011 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0112 0.0335
Chlamydia trachomatis sulfite reductase 0.01 0.1895 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0162 0.3334 0.3334
Leishmania major hypothetical protein, conserved 0.0062 0.1011 0.3033
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0144 0.2906 0.8159
Echinococcus granulosus tar DNA binding protein 0.0195 0.4095 0.4095
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0394 0.0394
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0157 0.3208 0.3208
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0394 0.0394
Echinococcus granulosus tumor protein p63 0.0332 0.726 0.726
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0394 0.0394
Echinococcus multilocularis tar DNA binding protein 0.0195 0.4095 0.4095
Brugia malayi RNA binding protein 0.0195 0.4095 0.4095
Leishmania major hypothetical protein, conserved 0.0078 0.1385 0.4155
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0394 0.0394
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.1385 0.4155
Schistosoma mansoni hypothetical protein 0.005 0.0723 0.0723
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0162 0.3334 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0394 0.1182
Brugia malayi Calcitonin receptor-like protein seb-1 0.0157 0.3208 0.3208
Toxoplasma gondii flavodoxin domain-containing protein 0.008 0.1439 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0698 0.0698
Loa Loa (eye worm) hypothetical protein 0.0078 0.1385 0.1385
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0394 0.0394
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.1011 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0394 0.1182
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0112 0.0112
Brugia malayi RNA recognition motif domain containing protein 0.0195 0.4095 0.4095
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.1385 0.4155
Loa Loa (eye worm) FAD binding domain-containing protein 0.01 0.1895 0.1895
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4095 0.4095
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0112 0.2837
Schistosoma mansoni hypothetical protein 0.005 0.0723 0.0723
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0112 0.0112
Schistosoma mansoni hypothetical protein 0.005 0.0723 0.0723
Echinococcus multilocularis GPCR, family 2 0.005 0.0723 0.0723
Brugia malayi flavodoxin family protein 0.0062 0.1011 0.1011
Echinococcus multilocularis methionine synthase reductase 0.01 0.1895 0.1895
Echinococcus multilocularis c Jun NH2 terminal kinase 0.045 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0112 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.1011 1
Loa Loa (eye worm) TAR-binding protein 0.0195 0.4095 0.4095
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0162 0.3334 0.3334
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0112 0.0335
Brugia malayi TAR-binding protein 0.0195 0.4095 0.4095
Brugia malayi hypothetical protein 0.005 0.0743 0.0743
Loa Loa (eye worm) FAD binding domain-containing protein 0.0162 0.3334 0.3334
Brugia malayi flavodoxin family protein 0.0162 0.3334 0.3334
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0112 0.0335
Schistosoma mansoni hypothetical protein 0.0107 0.2058 0.2058
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0394 0.0394
Loa Loa (eye worm) hypothetical protein 0.0023 0.0112 0.0112
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.01 0.1895 0.1895
Brugia malayi Latrophilin receptor protein 2 0.005 0.0723 0.0723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0195 0.4095 0.4095
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0162 0.3334 0.3334
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.1011 1
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4095 0.4095
Brugia malayi MH2 domain containing protein 0.0264 0.5697 0.5697
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0394 0.2739
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.1011 1
Echinococcus granulosus methionine synthase reductase 0.01 0.1895 0.1895
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0394 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0112 0.0335
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.2058 0.2058
Echinococcus granulosus c-Jun N-terminal kinases 0.045 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0394 0.2739
Loa Loa (eye worm) hypothetical protein 0.005 0.0723 0.0723
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0723 0.0723
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0385 0.0385
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.045 1 1
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4095 0.4095
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0112 0.5
Giardia lamblia Hypothetical protein 0.0144 0.2906 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0394 0.0394
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0112 0.2837
Schistosoma mansoni cytochrome P450 reductase 0.0162 0.3334 0.3334
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0723 0.0723
Brugia malayi FAD binding domain containing protein 0.01 0.1895 0.1895
Schistosoma mansoni hypothetical protein 0.005 0.0723 0.0723
Giardia lamblia Nitric oxide synthase, inducible 0.0144 0.2906 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0394 0.0394
Loa Loa (eye worm) flavodoxin family protein 0.0062 0.1011 0.1011
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0162 0.3334 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.3208 0.3208
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0394 0.1182
Schistosoma mansoni diflavin oxidoreductase 0.008 0.1439 0.1439
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0062 0.1011 0.3033
Mycobacterium ulcerans hypothetical protein 0.0023 0.0112 0.0335
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0394 0.1182
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0162 0.3334 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0723 0.0723
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0062 0.1011 0.3033
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0157 0.3208 0.3208
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0162 0.3334 0.3334
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.1385 0.4155
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4095 0.4095
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0112 0.0335
Brugia malayi FAD binding domain containing protein 0.0162 0.3334 0.3334
Schistosoma mansoni hypothetical protein 0.0035 0.0385 0.0385
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0107 0.2058 0.2058
Toxoplasma gondii flavodoxin domain-containing protein 0.008 0.1439 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0112 0.0335
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.1385 0.9627
Leishmania major p450 reductase, putative 0.0162 0.3334 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0394 0.1182
Trypanosoma cruzi p450 reductase, putative 0.0162 0.3334 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0162 0.3334 1
Brugia malayi hypothetical protein 0.0078 0.1385 0.1385
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.1385 0.4155
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.1385 0.4155
Schistosoma mansoni serine/threonine protein kinase 0.045 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0112 0.0335
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0112 0.0335
Loa Loa (eye worm) MH2 domain-containing protein 0.0264 0.5697 0.5697
Plasmodium falciparum nitric oxide synthase, putative 0.0162 0.3334 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0723 0.0723
Schistosoma mansoni NADPH flavin oxidoreductase 0.0082 0.1467 0.1467
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0162 0.3334 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0394 0.1182
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.1385 0.4155
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0162 0.3334 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0394 0.1182
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0062 0.1011 0.3033
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0162 0.3334 1
Loa Loa (eye worm) transcription factor SMAD2 0.0264 0.5697 0.5697
Plasmodium vivax flavodoxin domain containing protein 0.0144 0.2906 0.8717
Loa Loa (eye worm) hypothetical protein 0.0023 0.0112 0.0112
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0162 0.3334 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0394 0.0394
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4095 0.4095
Echinococcus granulosus GPCR family 2 0.005 0.0723 0.0723
Loa Loa (eye worm) RNA binding protein 0.0195 0.4095 0.4095
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0062 0.1011 0.3033
Leishmania major cytochrome P450 reductase, putative 0.0144 0.2906 0.8717
Onchocerca volvulus 0.0023 0.0112 0.1602
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0062 0.1011 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0162 0.3334 1
Brugia malayi isocitrate dehydrogenase 0.0035 0.0394 0.0394
Trichomonas vaginalis sulfite reductase, putative 0.0162 0.3334 1
Plasmodium vivax hypothetical protein, conserved 0.0062 0.1011 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0162 0.3334 1
Onchocerca volvulus 0.0049 0.0698 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0112 0.0335
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0062 0.1011 0.3033
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0698 0.0698
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0385 0.0385
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.1011 1
Echinococcus multilocularis tumor protein p63 0.0332 0.726 0.726
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0112 0.0112

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.7 Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay ChEMBL. 24909677
pA2 (binding) Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry ChEMBL. 24909677

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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