Detailed information for compound 605630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.979 | Formula: C22H26ClN3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)Cc1csc(n1)C
  • InChi: 1S/C22H26ClN3O2S/c1-15-25-19(14-29-15)11-20(27)26-10-2-3-16(13-26)12-24-21(28)22(8-9-22)17-4-6-18(23)7-5-17/h4-7,14,16H,2-3,8-13H2,1H3,(H,24,28)
  • InChiKey: WWYZAROWDNATEP-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
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0611 0.9663
Loa Loa (eye worm) hypothetical protein 0.0011 0.0167 0.016
Brugia malayi Importin beta-1 subunit 0.0032 0.0791 0.1625
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1027 0.1009
Loa Loa (eye worm) RecQ helicase 0.0027 0.0632 0.0626
Trichomonas vaginalis DNA helicase recq1, putative 0.0027 0.0632 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.054 0.1096
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0263 0.4241
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0791 1
Leishmania major GTP-binding protein, putative 0.0024 0.054 0.8795
Leishmania major importin beta-1 subunit, putative 0.0026 0.0611 1
Plasmodium vivax transportin, putative 0.0006 0.002 0.0248
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0011 0.0167 0.016
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0018 0.0369 0.462
Loa Loa (eye worm) hypothetical protein 0.0166 0.477 0.4767
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.054 0.8822
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0343 1 1
Schistosoma mansoni ran 0.0024 0.054 0.0534
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0167 0.031
Trichomonas vaginalis DNA helicase recq, putative 0.0014 0.0263 0.3973
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.002 0.0169
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0011 0.0167 0.0147
Brugia malayi hypothetical protein 0.004 0.1027 0.2121
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0167 0.2043
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.054 0.0521
Loa Loa (eye worm) importin-beta domain-containing protein 0.0006 0.002 0.0013
Trichomonas vaginalis DNA helicase recq, putative 0.0027 0.0632 1
Plasmodium vivax importin-beta 2, putative 0.0032 0.0791 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0011 0.0167 0.0147
Loa Loa (eye worm) kap beta 3 protein 0.0006 0.002 0.0013
Schistosoma mansoni hypothetical protein 0.004 0.1027 0.1021
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0791 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.0536 0.6688
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0024 0.054 0.6744
Entamoeba histolytica hypothetical protein 0.004 0.1027 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0167 0.2043
Echinococcus multilocularis muscleblind protein 0.0166 0.477 0.476
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0011 0.0167 0.1906
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0611 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.054 0.6799
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0263 0.4112
Brugia malayi RNA, U transporter 1 0.0091 0.2546 0.5318
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1027 0.1021
Schistosoma mansoni hypothetical protein 0.0343 1 1
Schistosoma mansoni importin beta-1 0.0032 0.0791 0.0786
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0791 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0011 0.0167 0.0147
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.054 0.0521
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0024 0.054 0.6825
Echinococcus multilocularis muscleblind protein 1 0.0166 0.477 0.476
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0611 0.9663
Entamoeba histolytica Ran family GTPase 0.0024 0.054 0.5258
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1027 0.1009
Plasmodium falciparum importin beta, putative 0.0032 0.0791 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.477 0.4767
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.054 0.0534
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0018 0.0375 0.4744
Schistosoma mansoni DNA helicase recq5 0.0011 0.0167 0.016
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0263 0.3153
Entamoeba histolytica recQ family helicase, putative 0.0014 0.0263 0.256
Loa Loa (eye worm) hypothetical protein 0.0032 0.0791 0.0786
Entamoeba histolytica recQ family DNA helicase 0.0006 0.0006 0.0062
Loa Loa (eye worm) hypothetical protein 0.0135 0.3828 0.3824
Treponema pallidum ATP-dependent DNA helicase 0.0006 0.0006 0.5
Echinococcus multilocularis bloom syndrome protein 0.0027 0.0632 0.0614
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0024 0.054 0.6744
Entamoeba histolytica hypothetical protein 0.004 0.1027 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0167 0.031
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.054 0.8822
Schistosoma mansoni ran 0.0024 0.054 0.0534
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.054 1
Entamoeba histolytica hypothetical protein 0.004 0.1027 1
Entamoeba histolytica hypothetical protein 0.0026 0.0611 0.5952
Echinococcus granulosus muscleblind protein 0.0166 0.477 0.476
Schistosoma mansoni DNA helicase recq1 0.0011 0.0167 0.016
Echinococcus granulosus importin subunit beta 1 0.0032 0.0791 0.0773
Brugia malayi Bloom's syndrome protein homolog 0.0027 0.0632 0.1289
Brugia malayi Muscleblind-like protein 0.0166 0.477 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0021 0.0465 0.0459
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0611 0.9663
Entamoeba histolytica hypothetical protein 0.004 0.1027 1
Echinococcus multilocularis snurportin 1 0.0343 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0011 0.0167 0.0147
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0791 0.0773
Trichomonas vaginalis ran, putative 0.0024 0.054 0.8499
Echinococcus granulosus bloom syndrome protein 0.0027 0.0632 0.0614
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.002 0.0169
Schistosoma mansoni importin-beta 2 0.0006 0.002 0.0013
Entamoeba histolytica HEAT repeat domain containing protein 0.0006 0.002 0.0191

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 5.02 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 5.02 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 12.5 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 12.5 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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

No literature references available for this target.

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