Detailed information for compound 1565552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.438 | Formula: C22H26Cl2N4O2S
  • H donors: 1 H acceptors: 3 LogP: 4.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N1CCN(CC1)CCCNS(=O)(=O)c1cnc2c(c1)cccc2.Cl
  • InChi: 1S/C22H25ClN4O2S.ClH/c23-19-6-8-20(9-7-19)27-14-12-26(13-15-27)11-3-10-25-30(28,29)21-16-18-4-1-2-5-22(18)24-17-21;/h1-2,4-9,16-17,25H,3,10-15H2;1H
  • InChiKey: KADLEQKKGOVULA-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 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
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
Schistosoma mansoni acetyl-CoA carboxylase 0.3268 0.7019 0.7019
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.2874 0.6158 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0443 0.0842 0.2905
Schistosoma mansoni hypothetical protein 0.0177 0.0261 0.0261
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0443 0.0842 0.1199
Plasmodium falciparum carbamoyl phosphate synthetase 0.0281 0.0489 0.0369
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1245 0.2595 0.2595
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0114 0.0124 0.0176
Brugia malayi MH2 domain containing protein 0.0125 0.0146 0.0216
Chlamydia trachomatis biotin carboxylase 0.113 0.2345 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0443 0.0842 0.2905
Schistosoma mansoni hypothetical protein 0.0177 0.0261 0.0261
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0443 0.0842 0.1199
Schistosoma mansoni biogenic amine (5HT) receptor 0.0158 0.0219 0.0219
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0443 0.0842 0.2905
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0114 0.0124 0.0176
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0114 0.0124 0.0176
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0052 0.0074
Onchocerca volvulus 0.0098 0.0087 0.0534
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2365 0.5044 0.4982
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0443 0.0842 0.1959
Echinococcus granulosus survival motor neuron protein 1 0.0479 0.0922 0.1313
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0052 0.0052
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0281 0.0489 0.1137
Echinococcus multilocularis Biotin lipoyl attachment 0.0114 0.0124 0.0176
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1245 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0046 0.0068
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0114 0.0124 0.0176
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0085 0.0121
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0443 0.0842 0.3233
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0114 0.0124 0.0176
Brugia malayi hypothetical protein 0.0479 0.0922 0.1362
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1245 0.2595 0.3697
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0443 0.0842 0.2905
Loa Loa (eye worm) hypothetical protein 0.06 0.1185 0.1751
Trypanosoma brucei acetyl-CoA carboxylase 0.3268 0.7019 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0158 0.0219 0.0312
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1245 0.2595 0.3697
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.0176 0.025
Onchocerca volvulus 0.0082 0.0052 0.0073
Toxoplasma gondii preprocathepsin c precursor, putative 0.4632 1 1
Echinococcus multilocularis expressed conserved protein 0.0091 0.0072 0.0103
Loa Loa (eye worm) hypothetical protein 0.0158 0.0219 0.0324
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0114 0.0124 0.0288
Loa Loa (eye worm) hypothetical protein 0.0114 0.0124 0.0183
Loa Loa (eye worm) hypothetical protein 0.0479 0.0922 0.1362
Loa Loa (eye worm) glutamate receptor 0.0192 0.0292 0.0432
Trypanosoma cruzi acetyl-CoA carboxylase 0.2023 0.4297 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0442 0.0839 0.1239
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1245 0.2595 0.3697
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.3268 0.7019 1
Brugia malayi Carboxyl transferase domain containing protein 0.3154 0.6768 1
Echinococcus granulosus Biotin lipoyl attachment 0.0114 0.0124 0.0176
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0443 0.0842 0.2905
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0088 0.0088
Echinococcus granulosus biogenic amine 5HT receptor 0.0466 0.0891 0.127
Brugia malayi Receptor family ligand binding region containing protein 0.0125 0.0146 0.0216
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0114 0.0124 0.0124
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0554 0.1085 0.1085
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.0176 0.025
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.4632 1 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0281 0.0489 0.1476
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0281 0.0489 0.1137
Echinococcus multilocularis serotonin receptor 0.0158 0.0219 0.0312
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.4632 1 1
Brugia malayi Phospholipase A2 family protein 0.009 0.0071 0.0105
Giardia lamblia Dipeptidyl-peptidase I precursor 0.1758 0.3716 0.2946
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0114 0.0124 0.0124
Leishmania major carbamoyl-phosphate synthase, putative 0.0281 0.0489 0.0696
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0114 0.0124 0.0176
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0052 0.0077
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0281 0.0489 0.1476
Schistosoma mansoni hypothetical protein 0.0098 0.0087 0.0087
Schistosoma mansoni metabotropic glutamate receptor 0.0238 0.0393 0.0393
Echinococcus granulosus metabotropic glutamate receptor 2 0.0408 0.0766 0.1091
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.4632 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0479 0.0922 0.1313
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0114 0.0124 0.0288
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0443 0.0842 0.2905
Loa Loa (eye worm) hypothetical protein 0.009 0.0071 0.0105
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.1758 0.3716 0.3637
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1245 0.2595 0.3697
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0114 0.0124 0.0288
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3268 0.7019 0.6981
Brugia malayi metabotropic glutamate receptor type 2 0.0238 0.0393 0.058
Giardia lamblia Dipeptidyl-peptidase I precursor 0.1758 0.3716 0.2946
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1245 0.2595 0.6039
Loa Loa (eye worm) hypothetical protein 0.0114 0.0124 0.0183
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0085 0.0125
Brugia malayi Metabotropic glutamate receptor precursor. 0.0487 0.0939 0.1387
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1011 0.2084 0.2969
Leishmania major carboxylase, putative 0.1245 0.2595 0.3697
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0098 0.0087 0.0129
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0443 0.0842 0.1199
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3268 0.7019 0.6981
Treponema pallidum pyruvate carboxylase subunit B 0.0114 0.0124 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1245 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0085 0.0125
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0114 0.0124 0.0176
Schistosoma mansoni aspartate carbamoyltransferase 0.0281 0.0489 0.0489
Loa Loa (eye worm) glutamate receptor 0.0487 0.0939 0.1387
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0443 0.0842 0.1959
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0114 0.0124 0.0288
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0079 0.0046 0.0068
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0443 0.0842 0.1199
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1245 0.2595 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0125 0.0146 0.0216
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.1758 0.3716 0.3637
Onchocerca volvulus Phospholipase A2 homolog 0.009 0.0071 0.0322
Toxoplasma gondii pyruvate carboxylase 0.1245 0.2595 0.2502
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0443 0.0842 0.2905
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0114 0.0124 0.0176
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0443 0.0842 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0443 0.0842 0.2905
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.4632 1 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0114 0.0124 0.0183
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0114 0.0124 0.0176
Leishmania major acetyl-CoA carboxylase, putative 0.3268 0.7019 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0079 0.0046 0.0066
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3268 0.7019 1
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0114 0.0124 0.0288
Trypanosoma brucei unspecified product 0.0818 0.1663 0.2369
Echinococcus multilocularis serotonin receptor 0.0158 0.0219 0.0312
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0114 0.0124 0.0183
Giardia lamblia Encystation-specific protease 0.1758 0.3716 0.2946
Echinococcus granulosus GPCR family 3 C terminal 0.0079 0.0046 0.0066
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0281 0.0489 0.0369
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0466 0.0891 0.127
Toxoplasma gondii carbamoylphosphate synthetase 0.0281 0.0489 0.0369
Echinococcus granulosus metabotropic glutamate receptor 5 0.06 0.1185 0.1688
Loa Loa (eye worm) hypothetical protein 0.0082 0.0052 0.0077
Loa Loa (eye worm) hypothetical protein 0.0114 0.0124 0.0183
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0146 0.0216
Echinococcus granulosus tm gpcr rhodopsin 0.1011 0.2084 0.2969
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0443 0.0842 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.1245 0.2595 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0443 0.0842 0.2905
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0114 0.0124 0.0288
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0443 0.0842 0.1199
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0281 0.0489 0.0696
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0125 0.0146 0.0216
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1245 0.2595 0.2595
Onchocerca volvulus Phospholipase A2 homolog 0.0429 0.0812 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1245 0.2595 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0146 0.0216
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1245 0.2595 0.3697
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0085 0.0121
Schistosoma mansoni hypothetical protein 0.0079 0.0046 0.0046
Schistosoma mansoni metabotropic glutamate receptor 0.0408 0.0766 0.0766
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1245 0.2595 1
Echinococcus granulosus geminin 0.0177 0.0261 0.0371
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0408 0.0766 0.1091
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0114 0.0124 0.0176
Echinococcus multilocularis geminin 0.0177 0.0261 0.0371
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0114 0.0124 0.0176
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0443 0.0842 0.2905
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0114 0.0124 0.0183
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.4632 1 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0114 0.0124 0.0124
Toxoplasma gondii cathepsin CPC2 0.1758 0.3716 0.3637
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0281 0.0489 0.0489
Schistosoma mansoni biogenic amine (5HT) receptor 0.0466 0.0891 0.0891
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1245 0.2595 0.6039
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0085 0.0776
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0443 0.0842 0.0842
Loa Loa (eye worm) hypothetical protein 0.0125 0.0146 0.0216
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1245 0.2595 1
Toxoplasma gondii cathepsin CPC1 0.4632 1 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0114 0.0124 0.0176
Loa Loa (eye worm) hypothetical protein 0.0429 0.0812 0.12
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1245 0.2595 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.06 0.1185 0.1688
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0114 0.0124 0.0288
Schistosoma mansoni pyruvate carboxylase 0.1245 0.2595 0.2595
Schistosoma mansoni survival motor neuron protein 0.0098 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0158 0.0219 0.0324
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3154 0.6768 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2365 0.5044 0.4982
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0281 0.0489 0.0489
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0443 0.0842 0.1959
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0052 0.0074
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0557 0.1092 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0114 0.0124 0.0124
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0443 0.0842 0.0727
Echinococcus granulosus expressed conserved protein 0.0091 0.0072 0.0103

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter ChEMBL. 22277589
Ki (binding) Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter ChEMBL. 22277589
Ki (binding) = 604 nM Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter ChEMBL. 22277589
Ki (binding) = 6548 nM Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter ChEMBL. 22277589

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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