Detailed information for compound 435291

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.933 | Formula: C25H24ClFN4O5
  • H donors: 2 H acceptors: 4 LogP: 2.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O/N=C(/c1ccc(cc1)Cl)\CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C
  • InChi: 1S/C25H24ClFN4O5/c1-14-13-36-24-21-17(23(32)18(25(33)34)11-31(14)21)10-19(27)22(24)30-8-6-29(7-9-30)12-20(28-35)15-2-4-16(26)5-3-15/h2-5,10-11,14,35H,6-9,12-13H2,1H3,(H,33,34)/b28-20+/t14-/m0/s1
  • InChiKey: JRMSFUMAADVEIF-SNJRSOBTSA-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
Toxoplasma gondii lactate dehydrogenase LDH1 0.0485 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0403 0.5942 0.5387
Trypanosoma brucei cytosolic malate dehydrogenase 0.0439 0.7721 1
Loa Loa (eye worm) malate dehydrogenase 0.0439 0.7721 0.4383
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0439 0.7721 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0485 1 1
Leishmania major cytosolic malate dehydrogenase 0.0439 0.7721 0.7409
Echinococcus granulosus lactate dehydrogenase a 0.0485 1 1
Toxoplasma gondii malate dehydrogenase MDH 0.0485 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0439 0.7721 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0439 0.7721 0.4383
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Plasmodium vivax lactate dehydrogenase 0.0485 1 1
Plasmodium falciparum L-lactate dehydrogenase 0.0485 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0439 0.7721 0.4383
Echinococcus granulosus lactate dehydrogenase a 0.0485 1 1
Mycobacterium ulcerans malate dehydrogenase 0.0439 0.7721 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0439 0.7721 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0485 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0439 0.7721 0.4383
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0403 0.5942 0.7271
Schistosoma mansoni malate dehydrogenase 0.0485 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0439 0.7721 1
Plasmodium falciparum malate dehydrogenase 0.0485 1 1
Schistosoma mansoni malate dehydrogenase 0.0439 0.7721 0.7409
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0439 0.7721 1
Loa Loa (eye worm) hypothetical protein 0.0485 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0403 0.5942 0.7271
Giardia lamblia Malate dehydrogenase 0.0439 0.7721 0.5
Leishmania major malate dehydrogenase 0.0403 0.5942 0.5387
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0485 1 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0485 1 1
Entamoeba histolytica malate dehydrogenase, putative 0.0485 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0403 0.5942 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0485 1 0.5
Leishmania major mitochondrial malate dehydrogenase 0.0403 0.5942 0.5387
Echinococcus multilocularis lactate dehydrogenase a 0.0485 1 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0439 0.7721 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0439 0.7721 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Leishmania major malate dehydrogenase, putative 0.0485 1 1
Plasmodium vivax malate dehydrogenase, putative 0.0485 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0403 0.5942 0.7271
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0485 1 1
Chlamydia trachomatis malate dehydrogenase 0.0439 0.7721 0.5
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0439 0.7721 0.4383
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Leishmania major glycosomal malate dehydrogenase 0.0403 0.5942 0.5387
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0439 0.7721 0.4383
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0485 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0403 0.5942 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0306 0.1202 0.1557
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0439 0.7721 1
Schistosoma mansoni malate dehydrogenase 0.0439 0.7721 0.7409
Echinococcus multilocularis lactate dehydrogenase a 0.0485 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0485 1 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0403 0.5942 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0439 0.7721 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.2 uM Cytotoxic activity against human MCF7 cells after 48 hrs by MTT reduction assay ChEMBL. 17316916
IC50 (functional) = 5.2 uM Cytotoxic activity against human MCF7 cells after 48 hrs by MTT reduction assay ChEMBL. 17316916
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Enterococcus faecalis NCTC 6013 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.12 ug ml-1 Antibacterial activity against Staphylococcus epidermidis ATCC 14940 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 6538p after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus isolate 2 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Staphylococcus epidermidis ATCC 12228 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Bacillus subtilis ATCC 6051 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus isolate 1 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Salmonella typhi ATCC 19430 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Shigella flexneri NCTC 8516 after 18 hrs ChEMBL. 17316916
MIC (functional) = 1 ug ml-1 Antibacterial activity against Escherichia coli NCTC 12900 after 18 hrs ChEMBL. 17316916
MIC (functional) = 1 ug ml-1 Antibacterial activity against Escherichia coli NCTC 12900 after 18 hrs ChEMBL. 17316916
MIC (functional) = 2 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 hrs ChEMBL. 17316916
MIC (functional) = 2 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 hrs ChEMBL. 17316916
MIC (functional) > 4 ug ml-1 Antibacterial activity against Serratia marcescens PTCC 1111 after 18 hrs ChEMBL. 17316916
MIC (functional) > 4 ug ml-1 Antibacterial activity against Klebsiella pneumoniae ATCC 10031 after 18 hrs ChEMBL. 17316916
MIC (functional) > 4 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 after 18 hrs ChEMBL. 17316916

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17316916

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.

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