Detailed information for compound 1106126

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.387 | Formula: C23H20Cl2N2O4S
  • H donors: 3 H acceptors: 4 LogP: 4.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)n1c(SCc2ccccc2)nc2c1cc1cc(Cl)c(cc1c2)Cl
  • InChi: 1S/C23H20Cl2N2O4S/c24-15-6-13-8-17-18(9-14(13)7-16(15)25)27(22-21(30)20(29)19(10-28)31-22)23(26-17)32-11-12-4-2-1-3-5-12/h1-9,19-22,28-30H,10-11H2/t19-,20-,21-,22?/m1/s1
  • InChiKey: JDLXXNLMKBGJOS-NJTYFVPYSA-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
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0034 0.0795 0.7455
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0037 0.0997 0.095
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0037 0.0997 0.0844
Echinococcus multilocularis geminin 0.017 0.8837 0.8818
Brugia malayi PHD-finger family protein 0.0025 0.0309 0.0478
Echinococcus granulosus calcium transporting atpase 0.0037 0.0997 0.0844
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2401 0.2272
Brugia malayi Bromodomain containing protein 0.0077 0.3321 0.7221
Schistosoma mansoni sodium / potassium ATPase beta chain 0.019 1 1
Schistosoma mansoni ATPase 0.0034 0.0795 0.0747
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.2401 0.2272
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0037 0.0997 0.0844
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0037 0.0997 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0034 0.0795 0.7755
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0037 0.0997 0.0844
Brugia malayi Bromodomain containing protein 0.0039 0.1114 0.228
Onchocerca volvulus 0.019 1 1
Echinococcus granulosus nervana 2 0.019 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0037 0.0997 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0098 0.4562 0.447
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0037 0.0997 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1261 0.1215
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.019 1 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0098 0.4562 0.447
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0034 0.0795 0.7755
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.019 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.019 1 1
Echinococcus multilocularis nervana 2 0.019 1 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0037 0.0997 0.5
Leishmania major calcium-transporting ATPase, putative 0.0037 0.0997 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0037 0.0997 1
Leishmania major P-type ATPase, putative 0.0037 0.0997 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0098 0.4562 0.4534
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0037 0.0997 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.019 1 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0037 0.0997 0.095
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0094 0.436 1
Leishmania major calcium motive p-type ATPase, putative 0.0037 0.0997 1
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.002 0 0.5
Brugia malayi Membrane calcium atpase protein 3 0.0037 0.0997 0.2018
Loa Loa (eye worm) hypothetical protein 0.0061 0.2376 0.2337
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0037 0.0997 0.095
Plasmodium falciparum calcium-transporting ATPase 0.0037 0.0997 0.5
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0037 0.0997 0.2018
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0098 0.4562 0.4534
Loa Loa (eye worm) hypothetical protein 0.0034 0.0795 0.0747
Loa Loa (eye worm) hypothetical protein 0.019 1 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0037 0.0997 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0034 0.0795 0.7455
Loa Loa (eye worm) hypothetical protein 0.0098 0.4562 0.4534
Plasmodium vivax P-type ATPase4, putative 0.0037 0.0997 0.5
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0037 0.0997 1
Echinococcus multilocularis nervana 2 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.2664 0.2625
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1376 0.1331
Echinococcus multilocularis calcium transporting atpase 0.0037 0.0997 0.0844
Trypanosoma brucei calcium-translocating P-type ATPase 0.0037 0.0997 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0037 0.0997 0.2287
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0037 0.0997 0.0844
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0034 0.0795 0.7455
Echinococcus multilocularis nervana 2 0.019 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.019 1 1
Schistosoma mansoni hypothetical protein 0.017 0.8837 0.8831
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0098 0.4562 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0098 0.4562 0.4534
Loa Loa (eye worm) hypothetical protein 0.019 1 1
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0024 0.0202 0.0151
Loa Loa (eye worm) hypothetical protein 0.0076 0.3278 0.3242
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0081 0.3565 0.5
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0037 0.0997 0.0844
Schistosoma mansoni transmemberane protein 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1119 0.1072
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.019 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0972 0.0819
Brugia malayi Na,K-ATPase alpha subunit 0.0098 0.4562 1
Echinococcus granulosus geminin 0.017 0.8837 0.8818
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0034 0.0795 0.0639
Loa Loa (eye worm) hypothetical protein 0.0024 0.0202 0.0151
Toxoplasma gondii P-type ATPase4, putative 0.0037 0.0997 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0037 0.0997 0.0844
Echinococcus granulosus nervana 2 0.019 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0024 0.0202 0.0238
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0034 0.0795 0.7455
Plasmodium vivax calcium-transporting ATPase, putative 0.0037 0.0997 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0034 0.0795 0.7455
Schistosoma mansoni hypothetical protein 0.017 0.8837 0.8831
Echinococcus granulosus nervana 2 0.019 1 1
Onchocerca volvulus 0.019 1 1
Schistosoma mansoni ATPase 0.0034 0.0795 0.0747
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.019 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0034 0.0795 0.7755
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0972 0.0819
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0037 0.0997 0.095
Echinococcus granulosus nervana 2 0.019 1 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0037 0.0997 0.0844
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0037 0.0997 0.0844
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0034 0.0795 0.0639
Echinococcus multilocularis nervana 2 0.019 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.3064 0.3027
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0084 0.3767 0.3735
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0037 0.0997 0.095
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.019 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0034 0.0795 0.7455
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0167 0.0115
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0037 0.0997 1
Schistosoma mansoni bromodomain containing protein 0.0065 0.2616 0.2578
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0084 0.3767 0.822

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Antiviral activity against towne strain HCMV was determined by plaque reduction assay in duplicate wells using HFF cells ChEMBL. 10882370
IC50 (functional) > 100 uM Visual cytotoxicity against stationary human foreskin fibroblasts (HFF) cells at the time of HCMV plaque enumeration ChEMBL. 10882370

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

No literature references available for this target.

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