Detailed information for compound 1726235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.499 | Formula: C28H22N4O3
  • H donors: 0 H acceptors: 5 LogP: 4.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(nc2c1cnn2Cc1ccncc1)c1ccc(cc1)C(=O)c1ccccc1
  • InChi: 1S/C28H22N4O3/c1-2-35-28(34)23-16-25(20-8-10-22(11-9-20)26(33)21-6-4-3-5-7-21)31-27-24(23)17-30-32(27)18-19-12-14-29-15-13-19/h3-17H,2,18H2,1H3
  • InChiKey: YAKDFQLTJKQUIA-UHFFFAOYSA-N  

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
Plasmodium vivax calcium-transporting ATPase, putative 0.0048 0.2795 0.5
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0023 0.0366 0.1449
Loa Loa (eye worm) hypothetical protein 0.0093 0.7205 0.7099
Leishmania major calcium motive p-type ATPase, putative 0.0044 0.2458 0.9637
Trichomonas vaginalis cation-transporting ATPase, putative 0.0045 0.2524 0.8705
Brugia malayi calcium ATPase 0.0023 0.0366 0.0097
Loa Loa (eye worm) hypothetical protein 0.0045 0.2524 0.224
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0028 0.0852 0.0504
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0028 0.0918 0.5
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0045 0.2524 1
Brugia malayi Membrane calcium atpase protein 3 0.0044 0.2458 0.2248
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0025 0.0608 0.0347
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0106 0.8394 0.8333
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0045 0.2524 0.0092
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0045 0.2524 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8705
Loa Loa (eye worm) hypothetical protein 0.0075 0.5384 0.5208
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.012 0.9729 1
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0025 0.0637 0.1219
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8897
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8705
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0119 0.9663 0.9553
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0044 0.2458 0.8612
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8897
Loa Loa (eye worm) hypothetical protein 0.0028 0.0852 0.0504
Trichomonas vaginalis cation-transporting ATPase, putative 0.0045 0.2524 0.8705
Trichomonas vaginalis cation-transporting ATPase, putative 0.0045 0.2524 0.8705
Echinococcus granulosus Na:K ATPase alpha subunit 0.0119 0.9663 1
Leishmania major calcium-translocating P-type ATPase 0.0045 0.2524 1
Plasmodium vivax P-type ATPase4, putative 0.0048 0.2795 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0045 0.2524 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0044 0.2458 0.9637
Toxoplasma gondii P-type ATPase PMA1 0.0026 0.0703 0.1388
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0048 0.2795 0.0468
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0023 0.0366 0.1449
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0045 0.2524 0.8884
Leishmania major calcium-transporting ATPase, putative 0.0044 0.2458 0.9637
Trypanosoma cruzi P-type H+-ATPase, putative 0.0023 0.0366 0.1449
Trypanosoma brucei calcium-transporting ATPase, putative 0.0028 0.0852 0.0818
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0023 0.0366 0.0097
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0044 0.2458 0.2248
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0119 0.9663 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0044 0.2458 0.9637
Onchocerca volvulus 0.012 0.9729 0.5
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0048 0.2795 0.0468
Leishmania major P-type ATPase, putative 0.0044 0.2458 0.9637
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0025 0.0608 0.1103
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0045 0.2524 0.0451
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0044 0.2458 0.9738
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0028 0.0852 0.3374
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0045 0.2524 0.8705
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8705
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8897
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0048 0.2795 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0045 0.2524 1
Loa Loa (eye worm) E1-E2 ATPase 0.0026 0.0703 0.035
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0045 0.2524 1
Schistosoma mansoni ATPase 0.0045 0.2524 0.0088
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0103 0.8123 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0045 0.2524 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0048 0.2795 0.0468
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0045 0.2524 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0026 0.0703 0.2784
Loa Loa (eye worm) hypothetical protein 0.0084 0.6301 0.6161
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0048 0.2795 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0119 0.9663 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0048 0.2795 0.0468
Schistosoma mansoni ATPase 0.0045 0.2524 0.0088
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0045 0.2524 1
Brugia malayi E1-E2 ATPase family protein 0.0029 0.0974 0.0722
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0028 0.0852 0.0597
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0106 0.8394 0.8349
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0045 0.2524 0.0092
Trypanosoma cruzi P-type H+-ATPase, putative 0.0026 0.0703 0.2784
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0048 0.2795 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.2458 0.8389
Toxoplasma gondii P-type ATPase4, putative 0.0048 0.2795 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0048 0.2795 0.2131
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0044 0.2458 0.9738
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0045 0.2524 0.8705
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0048 0.2795 1
Loa Loa (eye worm) calcium ATPase 0.0025 0.0608 0.0252

Activities

Activity type Activity value Assay description Source Reference
MIC99 (functional) > 125 uM Bacteriostatic activity against Mycobacterium tuberculosis H37Rv using iron-replete GAST media after 10 to 14 days by broth microdilution assay ChEMBL. 23437866
MIC99 (functional) > 125 uM Bacteriostatic activity against Mycobacterium tuberculosis H37Rv using iron-deficient GAST media after 10 to 14 days by broth microdilution assay ChEMBL. 23437866

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.