Detailed information for compound 1821910

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.158 | Formula: C30H38ClN3O5S
  • H donors: 1 H acceptors: 4 LogP: 5.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1coc(n1)c1cccc(c1)C(=O)N[C@@H]1CC[C@H](CC1)CCN1CCc2c(CC1)ccc(c2)OS(=O)(=O)C.Cl
  • InChi: 1S/C30H37N3O5S.ClH/c1-21-20-37-30(31-21)26-5-3-4-25(18-26)29(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-;
  • InChiKey: SLNCKSXMTIFQJI-XRYPOXPXSA-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 dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 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
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0035 0.0232 0.5088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Trypanosoma brucei unspecified product 0.0022 0.0091 0.1763
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0165 0.2855
Giardia lamblia Fructose-bisphosphate aldolase 0.0338 0.3508 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0091 0.0943
Mycobacterium leprae cell division protein FtsZ 0.0405 0.423 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0441 0.0926
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.0054 0.0906
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0405 0.423 1
Echinococcus multilocularis microtubule associated protein 2 0.0799 0.8488 0.8479
Brugia malayi hypothetical protein 0.0029 0.0165 0.0568
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0091 0.0943
Brugia malayi Muscleblind-like protein 0.0173 0.1719 0.5926
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0054 0.0906
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0287 0.0673
Trypanosoma brucei trypanothione reductase 0.0055 0.0441 1
Schistosoma mansoni DNA polymerase eta 0.0022 0.0091 0.0043
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.12 0.2742
Echinococcus granulosus microtubule associated protein 2 0.0799 0.8488 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0165 0.1637 0.3789
Loa Loa (eye worm) glutaminase 2 0.0282 0.2901 1
Echinococcus granulosus transcription factor btf3 0.004 0.0287 0.0276
Entamoeba histolytica transcription factor BTF3, putative 0.004 0.0287 0.0574
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0165 0.1637 0.3789
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.12 0.2742
Mycobacterium tuberculosis Cell division protein FtsZ 0.0405 0.423 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.0232 0.4599
Plasmodium falciparum thioredoxin reductase 0.0055 0.0441 1
Brugia malayi Cell division protein ftsZ 0.0194 0.1951 0.6726
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0091 0.0106
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0338 0.3508 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0091 0.0943
Echinococcus granulosus dna polymerase kappa 0.0022 0.0091 0.0043
Schistosoma mansoni transcription factor btf3 0.004 0.0287 0.0276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Entamoeba histolytica hypothetical protein 0.0042 0.03 0.0611
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.1182 0.3883
Echinococcus multilocularis dna polymerase eta 0.0022 0.0091 0.0037
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0054 0.0188
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0165 0.3502
Brugia malayi Cytochrome P450 family protein 0.0026 0.0135 0.0465
Mycobacterium ulcerans glutaminase 0.0282 0.2901 0.6817
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0441 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0091 0.0087
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0091 0.0043
Brugia malayi beta-NAC-like protein 0.004 0.0287 0.0989
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0351 0.0298
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0165 0.2855
Plasmodium falciparum glutathione reductase 0.0055 0.0441 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0441 0.0459
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0441 1
Mycobacterium ulcerans cell division protein FtsZ 0.0405 0.423 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0091 0.1763
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0091 0.0106
Leishmania major DNA polymerase eta, putative 0.0022 0.0091 0.0943
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0091 0.0043
Echinococcus granulosus dna polymerase eta 0.0022 0.0091 0.0043
Schistosoma mansoni microtubule-associated protein tau 0.0799 0.8488 1
Leishmania major trypanothione reductase 0.0055 0.0441 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.12 0.2742
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Brugia malayi glutaminase DH11.1 0.0282 0.2901 1
Loa Loa (eye worm) glutaminase 0.0282 0.2901 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.135 0.3103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0351 0.0298
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0441 0.0389
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.12 0.2742
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0054 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0338 0.3508 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0091 0.0943
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.12 0.2742
Trichomonas vaginalis glutaminase, putative 0.0282 0.2901 0.8243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0351 0.0351
Mycobacterium tuberculosis Probable reductase 0.0125 0.12 0.2742
Brugia malayi hypothetical protein 0.0042 0.03 0.1033
Leishmania major basic transcription factor 3a, putative 0.004 0.0287 0.6012
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0165 0.2855
Entamoeba histolytica hypothetical protein 0.0042 0.03 0.0611
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0165 0.2855
Echinococcus multilocularis muscleblind protein 0.0173 0.1719 0.1674
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0165 0.2855
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0035 0.0232 0.4599
Echinococcus multilocularis muscleblind protein 1 0.0173 0.1719 0.1674
Leishmania major hypothetical protein, conserved 0.0029 0.0165 0.2855
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0091 0.0043
Schistosoma mansoni hypothetical protein 0.0042 0.03 0.0291
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0351 0.0351
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0091 0.0087
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.1182 0.3883
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0035 0.0232 0.4599
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Echinococcus granulosus muscleblind protein 0.0173 0.1719 0.1974
Brugia malayi hypothetical protein 0.0019 0.0053 0.0183
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0035 0.0232 0.0179
Plasmodium vivax glutathione reductase, putative 0.0055 0.0441 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0351 0.0351
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.0054 0.0906
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0091 0.0943
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0091 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0351 0.0351
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.03 0.0291
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0091 0.0943
Loa Loa (eye worm) hepatopoietin HPO2 0.0035 0.0232 0.0503
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.0287 0.6012
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0165 0.1637 0.1442
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0091 0.1763
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.0287 0.6012
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0091 0.0313
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0035 0.0232 0.4599
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.03 0.0291
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.135 0.3103
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0351 0.0924
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Leishmania major DNA polymerase kappa, putative 0.0022 0.0091 0.0943
Leishmania major hypothetical protein, conserved 0.0035 0.0232 0.4599
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0091 0.1763
Loa Loa (eye worm) hypothetical protein 0.0173 0.1719 0.5794
Entamoeba histolytica hypothetical protein 0.0042 0.03 0.0611
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0351 0.1208
Brugia malayi Thioredoxin reductase 0.0055 0.0441 0.1521
Brugia malayi MH2 domain containing protein 0.0123 0.1182 0.4075
Plasmodium vivax basic transcription factor 3b, putative 0.004 0.0287 0.6012
Treponema pallidum cell division protein FtsZ 0.0405 0.423 1
Treponema pallidum fructose-bisphosphate aldolase 0.0338 0.3508 0.827
Plasmodium falciparum basic transcription factor 3b, putative 0.004 0.0287 0.6012
Loa Loa (eye worm) glutathione reductase 0.0055 0.0441 0.1247
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0091 0.1763
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0091 0.0087
Trypanosoma brucei transcription factor BTF3, putative 0.004 0.0287 0.6373
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.135 0.0497
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0054 0.0906
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0287 0.0673
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0035 0.0232 0.0211
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0135 0.0157
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Brugia malayi Augmenter of liver regeneration 0.0035 0.0232 0.0801
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.135 0.3103
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Entamoeba histolytica hypothetical protein 0.0042 0.03 0.0611
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0091 0.0313
Brugia malayi Cell division protein ftsZ 0.02 0.2012 0.6934
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0287 0.0673
Toxoplasma gondii thioredoxin reductase 0.0055 0.0441 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0165 0.0263
Giardia lamblia DINP protein human, muc B family 0.0022 0.0091 0.0106
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0165 0.2855
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0091 0.0037
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0.0232 0.4599
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0351 0.0351
Brugia malayi glutathione reductase 0.0055 0.0441 0.1521
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.0232 0.4599
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0091 0.1763
Entamoeba histolytica hypothetical protein 0.004 0.0287 0.0574
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Loa Loa (eye worm) ICD-1 protein 0.004 0.0287 0.0698
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.03 0.0247
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0441 0.1247
Loa Loa (eye worm) hypothetical protein 0.0173 0.1719 0.5794
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0.0232 0.4599
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0091 0.0037
Echinococcus multilocularis transcription factor btf3 0.004 0.0287 0.0234
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.3508 1
Toxoplasma gondii NAC domain-containing protein 0.004 0.0287 0.6012
Schistosoma mansoni glutaminase 0.0282 0.2901 0.3376

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.5 Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]-iodosulpride as radioligand ChEMBL. 14584946
Ki (binding) = -6.7 Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]-iodosulpride as radioligand ChEMBL. 14584946

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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