Detailed information for compound 286408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.338 | Formula: C23H22Cl2N2O4
  • H donors: 0 H acceptors: 1 LogP: 5.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)OCC1OC(CC1Oc1ccc(cc1)C)n1ncc(c(c1=O)Cl)Cl
  • InChi: 1S/C23H22Cl2N2O4/c1-14-3-7-16(8-4-14)29-13-20-19(30-17-9-5-15(2)6-10-17)11-21(31-20)27-23(28)22(25)18(24)12-26-27/h3-10,12,19-21H,11,13H2,1-2H3
  • InChiKey: KRTZGAYJXPDHMN-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
Echinococcus granulosus acetylcholinesterase 0.0403 0.5082 0.4944
Loa Loa (eye worm) hypothetical protein 0.004 0.0272 0.0535
Echinococcus multilocularis para nitrobenzyl esterase 0.0068 0.064 0.0378
Brugia malayi beta-lactamase 0.004 0.0272 0.0366
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0272 0.0029
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0272 0.4252
Echinococcus multilocularis tumor protein p63 0.0379 0.4762 0.4616
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.064 0.0406
Loa Loa (eye worm) hypothetical protein 0.0403 0.5082 1
Brugia malayi Carboxylesterase family protein 0.0068 0.064 0.1103
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0272 0.0029
Loa Loa (eye worm) carboxylesterase 0.0068 0.064 0.1259
Schistosoma mansoni microtubule-associated protein tau 0.0774 1 1
Onchocerca volvulus 0.0068 0.064 1
Echinococcus granulosus acetylcholinesterase 0.0403 0.5082 0.4944
Echinococcus granulosus para nitrobenzyl esterase 0.0068 0.064 0.0378
Mycobacterium leprae Probable lipase LipE 0.004 0.0272 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0089 0.1393
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0243 0.0309
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0272 0.0861
Brugia malayi Carboxylesterase family protein 0.0403 0.5082 1
Brugia malayi Carboxylesterase family protein 0.0068 0.064 0.1103
Loa Loa (eye worm) hypothetical protein 0.0056 0.0478 0.0941
Brugia malayi beta-lactamase family protein 0.004 0.0272 0.0366
Schistosoma mansoni gliotactin 0.0068 0.064 0.0406
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0068 0.064 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0089 0.5
Onchocerca volvulus 0.0068 0.064 1
Brugia malayi Carboxylesterase family protein 0.0068 0.064 0.1103
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Onchocerca volvulus 0.004 0.0272 0.3322
Brugia malayi Carboxylesterase family protein 0.0403 0.5082 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0089 0.1393
Echinococcus granulosus BC026374 protein S09 family 0.0068 0.064 0.0378
Loa Loa (eye worm) hypothetical protein 0.004 0.0272 0.0535
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0068 0.064 0.2026
Loa Loa (eye worm) hypothetical protein 0.0055 0.0472 0.0929
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0272 0.0366
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0272 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0272 0.4252
Onchocerca volvulus 0.0068 0.064 1
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0272 0.4252
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.5082 0.4959
Echinococcus multilocularis acetylcholinesterase 0.0403 0.5082 0.4944
Onchocerca volvulus 0.0068 0.064 1
Onchocerca volvulus 0.004 0.0272 0.3322
Loa Loa (eye worm) hypothetical protein 0.004 0.0272 0.0535
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.064 0.0406
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0089 0.1393
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0068 0.064 0.0378
Mycobacterium ulcerans beta-lactamase 0.004 0.0272 0.4252
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Mycobacterium ulcerans carboxylesterase, LipT 0.0068 0.064 1
Brugia malayi beta-lactamase family protein 0.004 0.0272 0.0366
Loa Loa (eye worm) hypothetical protein 0.004 0.0272 0.0535
Leishmania major hypothetical protein, conserved 0.004 0.0272 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0272 0.0861
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0089 0.1393
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0272 0.0861
Onchocerca volvulus 0.0055 0.0472 0.6956
Loa Loa (eye worm) hypothetical protein 0.004 0.0272 0.0535
Brugia malayi hypothetical protein 0.0028 0.0111 0.0045
Plasmodium vivax hypothetical protein, conserved 0.004 0.0272 1
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0272 0.0861
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0111 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.064 0.0406
Toxoplasma gondii ABC1 family protein 0.004 0.0272 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0272 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0068 0.064 0.0406
Loa Loa (eye worm) acetylcholinesterase 1 0.0403 0.5082 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0068 0.064 0.0406
Loa Loa (eye worm) carboxylesterase 0.0068 0.064 0.1259
Mycobacterium leprae conserved hypothetical protein 0.004 0.0272 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0272 0.0861
Echinococcus granulosus carboxylesterase 5A 0.0403 0.5082 0.4944
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Brugia malayi hypothetical protein 0.0068 0.064 0.1103
Echinococcus multilocularis acetylcholinesterase 0.0403 0.5082 0.4944
Echinococcus granulosus tumor protein p63 0.0379 0.4762 0.4616
Mycobacterium tuberculosis Carboxylesterase LipT 0.0068 0.064 0.2026
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0272 0.0535
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0272 0.0861
Echinococcus multilocularis carboxylesterase 5A 0.0403 0.5082 0.4944
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0272 0.0861
Onchocerca volvulus 0.004 0.0272 0.3322
Brugia malayi Carboxylesterase family protein 0.0068 0.064 0.1103
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0272 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0258 0.3158 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.5082 1
Loa Loa (eye worm) carboxylesterase 0.0403 0.5082 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0068 0.064 0.2026
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0068 0.064 0.0378
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0089 0.1393
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0111 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0089 0.1393
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0175
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0175
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0175
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0478 0.0941
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0478 0.0779
Mycobacterium ulcerans lipase LipD 0.004 0.0272 0.4252
Mycobacterium tuberculosis Conserved protein 0.004 0.0272 0.0861
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0089 0.0282
Loa Loa (eye worm) hypothetical protein 0.0028 0.0111 0.0219
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0472 0.0234
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0478 0.0779
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0272 0.0861
Loa Loa (eye worm) hypothetical protein 0.004 0.0272 0.0535
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0272 0.0861
Loa Loa (eye worm) beta-lactamase 0.004 0.0272 0.0535
Echinococcus granulosus neuroligin 0.0068 0.064 0.0378
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0089 0.0282
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0111 0.4096
Onchocerca volvulus 0.0068 0.064 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0243 0.0479
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0089 0.1393
Trichomonas vaginalis spcc417.12 protein, putative 0.0068 0.064 1
Echinococcus multilocularis neuroligin 0.0068 0.064 0.0378
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0089 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0774 1 1
Mycobacterium ulcerans hypothetical protein 0.0027 0.0089 0.1393
Loa Loa (eye worm) hypothetical protein 0.0068 0.064 0.1259
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0089 0.5
Leishmania major hypothetical protein, conserved 0.0028 0.0111 0.1218
Schistosoma mansoni acetylcholinesterase 0.0068 0.064 0.0406
Echinococcus multilocularis BC026374 protein (S09 family) 0.0068 0.064 0.0378

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) 0 M In vitro inhibitory activity against growth of L1210 mouse leukemia cells at 10E-4 M concentration; IA means Inactive ChEMBL. 7108897
ILS (functional) > 25 % In vivo percent increase in life span (%ILS) of mice bearing L1210 leukemia at a dose of 400 mg/kg ChEMBL. 7108897

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

1 literature reference was collected for this gene.

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