Detailed information for compound 923330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.548 | Formula: C24H23N7O5S
  • H donors: 3 H acceptors: 6 LogP: 3.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)n1nc(c(c1C#N)N)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
  • InChi: 1S/C24H23N7O5S/c1-4-35-18-9-7-17(8-10-18)31-20(13-25)21(26)22(28-31)23(32)27-16-5-11-19(12-6-16)37(33,34)30-24-14(2)15(3)29-36-24/h5-12,30H,4,26H2,1-3H3,(H,27,32)
  • InChiKey: TYQULPVJJHGHFA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus 0.0314 1 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0281 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0017 0.0281 0.1823
Brugia malayi nuclear hormone receptor 0.001 0.0061 0.0575
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.0281 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0013 0.0173 0.0113
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0013 0.0173 0.6163
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0017 0.0281 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.004 0.1059 0.1004
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0193 0.6047 0.6023
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0017 0.0281 1
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0017 0.0281 0.1388
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0314 1 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0037 0.0951 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0061 0.0575
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Toxoplasma gondii P-type ATPase4, putative 0.0017 0.0281 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0013 0.0173 0.4509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0061 0.0061
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0061 0.0575
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.0281 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0314 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0061 0.0575
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0017 0.0281 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0017 0.0281 0.0222
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0009 0.0045 0.0428
Echinococcus multilocularis nervana 2 0.0314 1 1
Brugia malayi steroid hormone receptor 0.001 0.0061 0.0575
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.0281 1
Onchocerca volvulus 0.004 0.1059 0.1004
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0013 0.0173 0.6163
Loa Loa (eye worm) hypothetical protein 0.0017 0.0281 0.0281
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0013 0.0173 0.0113
Loa Loa (eye worm) E1-E2 ATPase 0.0011 0.0085 0.0085
Plasmodium vivax P-type ATPase4, putative 0.0017 0.0281 0.5
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0035 0.0885 0.0885
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0035 0.0885 0.5
Plasmodium vivax calcium-transporting ATPase, putative 0.0017 0.0281 0.5
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0281 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0314 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0013 0.0173 0.0113
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0017 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0689 0.0689
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0013 0.0173 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.004 0.1059 0.1059
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0013 0.0173 0.4509
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0037 0.0951 0.0895
Leishmania major calcium-transporting ATPase, putative 0.0013 0.0173 0.4509
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0035 0.0885 0.8363
Loa Loa (eye worm) hypothetical protein 0.0314 1 1
Loa Loa (eye worm) calcium ATPase 0.0009 0.0045 0.0045
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0061 0.0575
Loa Loa (eye worm) hypothetical protein 0.0024 0.0518 0.0518
Trypanosoma brucei calcium-translocating P-type ATPase 0.0013 0.0173 0.6163
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0085 0.3012
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0017 0.0281 0.0222
Echinococcus granulosus nervana 2 0.0193 0.6047 0.6023
Schistosoma mansoni transmemberane protein 0.0314 1 1
Loa Loa (eye worm) hypothetical protein 0.0314 1 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0017 0.0281 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0037 0.0951 0.0895
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0281 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0193 0.6047 0.6023
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.004 0.1059 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0013 0.0173 0.1637
Echinococcus multilocularis calcium transporting atpase 0.0013 0.0173 0.0113
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0017 0.0281 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0061 0.0575
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0013 0.0173 0.0113
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0061 0.0575
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Brugia malayi ecdysteroid receptor 0.001 0.0061 0.0575
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0061 0.0575
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0061 0.0061
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0061 0.0061
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0017 0.0281 0.0222
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0061 0.0575
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0013 0.0173 0.0113
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0314 1 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0017 0.0281 0.0222
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0017 0.0281 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0314 1 1
Brugia malayi nuclear receptor NHR-88 0.001 0.0061 0.0575
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0085 0.3012
Leishmania major calcium motive p-type ATPase, putative 0.0013 0.0173 0.4509
Echinococcus multilocularis nervana 2 0.0193 0.6047 0.6023
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0013 0.0173 0.6163
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Echinococcus granulosus nervana 2 0.0314 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0061 0.0061
Onchocerca volvulus 0.0193 0.6047 0.6023
Schistosoma mansoni ATPase 0.0017 0.0281 0.0222
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0013 0.0173 0.0113
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0085 0.3012
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0017 0.0281 0.0222
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0061 0.0061
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.004 0.1059 0.1059
Brugia malayi Na,K-ATPase alpha subunit 0.004 0.1059 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Echinococcus granulosus calcium transporting atpase 0.0013 0.0173 0.0113
Loa Loa (eye worm) hypothetical protein 0.003 0.0715 0.0715
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0013 0.0173 0.0113
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0193 0.6047 0.6023
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0017 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0061 0.0061
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0061 0.0575
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0061 0.0575
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0061 0.0575
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0037 0.0951 0.0895
Brugia malayi E1-E2 ATPase family protein 0.0011 0.0085 0.08
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0314 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0061 0.0575
Brugia malayi Membrane calcium atpase protein 3 0.0013 0.0173 0.1637
Echinococcus multilocularis nervana 2 0.0193 0.6047 0.6023
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0314 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Echinococcus granulosus nervana 2 0.0314 1 1
Leishmania major calcium-translocating P-type ATPase 0.0017 0.0281 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0281 1
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0017 0.0281 0.0222
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0085 0.3012
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0061 0.0061
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0061 0.0575
Echinococcus multilocularis nervana 2 0.0314 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0061 0.0575
Leishmania major P-type ATPase, putative 0.0013 0.0173 0.4509
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0011 0.0108 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0061
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0013 0.0173 0.0113
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0061 0.0575
Schistosoma mansoni ATPase 0.0017 0.0281 0.0222
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0017 0.0281 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0061 0.0575
Echinococcus granulosus nervana 2 0.0193 0.6047 0.6023
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0193 0.6047 0.6023

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 16.4 mm Antimicrobial activity against Escherichia coli RCMB 010052 assessed as inhibition zone at 5 mg/ml after 24 hrs ChEMBL. 25050881

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.