Detailed information for compound 1562211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.024 | Formula: C25H27ClN4O4S
  • H donors: 0 H acceptors: 3 LogP: 4.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1)n1ncc(c(c1=O)OC1CCCC1)N1CCN(CC1)S(=O)(=O)c1ccccc1
  • InChi: 1S/C25H27ClN4O4S/c26-19-7-6-8-20(17-19)30-25(31)24(34-21-9-4-5-10-21)23(18-27-30)28-13-15-29(16-14-28)35(32,33)22-11-2-1-3-12-22/h1-3,6-8,11-12,17-18,21H,4-5,9-10,13-16H2
  • InChiKey: RWVHGDPZQYEPMD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0 0.0001
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0016 0.0101 0.0101
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0225 0.2211
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0225 0.0037
Schistosoma mansoni coup transcription factor 0.0011 0 0.0001
Echinococcus granulosus lamin dm0 0.003 0.039 0.2309
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0016 0.0101 0.0598
Echinococcus multilocularis lamin dm0 0.003 0.039 0.2309
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0715 0.1795
Onchocerca volvulus 0.0091 0.1688 0.1687
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0201 0.1629
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Echinococcus granulosus lamin 0.003 0.039 0.2309
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.015 0.0792
Loa Loa (eye worm) hypothetical protein 0.0014 0.0056 0.0056
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0022 0.0225 0.133
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0016 0.0101 0.0598
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0715 0.1795
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.0307 0.0694
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.0225 0.201
Brugia malayi polk-prov protein 0.0034 0.0485 0.0485
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0157 0.3065 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.01 0.01
Schistosoma mansoni DNA helicase recq5 0.0022 0.0225 0.133
Echinococcus multilocularis lamin 0.003 0.039 0.2309
Entamoeba histolytica deoxycytidyl transferase, putative 0.0016 0.0101 0.0155
Onchocerca volvulus 0.003 0.039 0.039
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0225 0.0224
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0 0.0001
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0563 0.7519
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0307 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0715 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.0307 0.0369
Brugia malayi intermediate filament protein 0.003 0.039 0.039
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0225 0.0435
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0022 0.0225 0.133
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0.0307 1
Entamoeba histolytica hypothetical protein 0.0026 0.0307 0.0471
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0201 0.4863
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.0225 0.0224
Brugia malayi ImpB/MucB/SamB family protein 0.0016 0.0101 0.0101
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0321 0.6519 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.015 0.0792
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0 0.0001
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0201 0.0338
Loa Loa (eye worm) hypothetical protein 0.0014 0.0056 0.0056
Echinococcus granulosus dna polymerase kappa 0.0045 0.0715 0.4239
Loa Loa (eye worm) hypothetical protein 0.0091 0.1688 0.1688
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0026 0.0307 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0 0.0001
Leishmania major DNA polymerase kappa, putative 0.0023 0.0253 0.7405
Treponema pallidum fructose-bisphosphate aldolase 0.0321 0.6519 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0016 0.0101 0.0599
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0067 0.0398
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Schistosoma mansoni DNA helicase recq1 0.0022 0.0225 0.133
Echinococcus multilocularis musashi 0.003 0.039 0.2309
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.0307 0.0595
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.0307 0.0369
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0022 0.0225 0.133
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.039 0.039
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0715 1
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0715 1
Trypanosoma brucei unspecified product 0.0038 0.0563 0.7519
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.0225 0.201
Schistosoma mansoni thyroid hormone receptor 0.0011 0 0.0001
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0321 0.6519 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0253 0.0083
Echinococcus multilocularis L aminoadipate semialdehyde 0.0091 0.1688 1
Echinococcus granulosus bloom syndrome protein 0.0022 0.0225 0.133
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0201 0.1191
Loa Loa (eye worm) hypothetical protein 0.0014 0.0067 0.0067
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.5159 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0091 0.1688 0.1687
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0067 0.0398
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.039 0.039
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0201 0.1629
Echinococcus multilocularis dna polymerase eta 0.0016 0.0101 0.0598
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Onchocerca volvulus 0.0486 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0016 0.0101 0.0101
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0225 0.0224
Echinococcus granulosus L aminoadipate semialdehyde 0.0091 0.1688 1
Schistosoma mansoni nuclear hormone receptor 0.0011 0 0.0001
Schistosoma mansoni DNA polymerase eta 0.0016 0.0101 0.0599
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0201 0.1191
Echinococcus multilocularis Protein lozenge 0.0061 0.105 0.6224
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0225 0.0037
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0715 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0101 0.0101
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0022 0.0225 0.2211
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0201 0.0309
Giardia lamblia Fructose-bisphosphate aldolase 0.0321 0.6519 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0091 0.1688 1
Loa Loa (eye worm) hypothetical protein 0.0486 1 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.0307 0.0595
Loa Loa (eye worm) hypothetical protein 0.0486 1 1
Echinococcus granulosus dna polymerase eta 0.0016 0.0101 0.0598
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.0307 0.0471
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0253 0.0514
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0307 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.0225 0.0435
Echinococcus granulosus intermediate filament protein 0.003 0.039 0.2309
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0 0.0001
Schistosoma mansoni lozenge 0.0061 0.105 0.6224
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0 0.0001
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0 0.0001
Schistosoma mansoni lamin 0.003 0.039 0.2309
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0201 0.1629
Giardia lamblia Sgs1 DNA helicase, putative 0.0022 0.0225 0.0037
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0715 1
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0201 0.0201
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0157 0.3065 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.01 0.01
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0016 0.0101 0.0599
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0253 0.2481
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0012 0.0023 0.0044
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0 0.0001
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0022 0.0225 0.0225
Trichomonas vaginalis DNA polymerase eta, putative 0.0045 0.0715 0.0814
Loa Loa (eye worm) hypothetical protein 0.0029 0.0378 0.0378
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.0225 0.0037
Loa Loa (eye worm) intermediate filament protein 0.003 0.039 0.039
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0307 0.3351
Entamoeba histolytica recQ family helicase, putative 0.0022 0.0225 0.0344
Schistosoma mansoni ap endonuclease 0.0021 0.0201 0.1192
Loa Loa (eye worm) RecQ helicase 0.0022 0.0225 0.0225
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0715 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0485 0.6246
Loa Loa (eye worm) runx1 0.0061 0.105 0.105
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0201 0.6554
Schistosoma mansoni intermediate filament proteins 0.003 0.039 0.2309
Echinococcus multilocularis dna polymerase kappa 0.0045 0.0715 0.4239
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0201 0.0309
Toxoplasma gondii exonuclease III APE 0.0021 0.0201 0.039
Echinococcus multilocularis bloom syndrome protein 0.0022 0.0225 0.133
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0307 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.0225 0.5999
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0045 0.0715 0.0814
Loa Loa (eye worm) hypothetical protein 0.003 0.039 0.039
Onchocerca volvulus 0.003 0.039 0.039
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0485 0.6246
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0321 0.6519 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0253 0.7405
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Schistosoma mansoni ap endonuclease 0.0021 0.0201 0.1192
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.015 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0715 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0022 0.0225 0.133
Schistosoma mansoni lamin 0.003 0.039 0.2309
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0201 0.0201
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0157 0.3065 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0485 0.0485
Loa Loa (eye worm) hypothetical protein 0.0022 0.0225 0.0225
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0 0.0001
Schistosoma mansoni thyroid hormone receptor 0.0011 0 0.0001

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase ChEMBL. 21489787
MIC100 (functional) = 3.1 ug ml-1 Antifungal activity against Candida albicans C693 ChEMBL. 21489787

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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