TDR Targets

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)OC[C@H]1O[C@@H](C[C@@H]1Oc1ccc(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/t19-,20+,21-/m0/s1
InChiKey: KRTZGAYJXPDHMN-HBMCJLEFSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0403	0.5082	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0272	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0478	0.0941
Brugia malayi	Carboxylesterase family protein	0.0068	0.064	0.1103
Brugia malayi	beta-lactamase family protein	0.004	0.0272	0.0366
Echinococcus granulosus	acetylcholinesterase	0.0403	0.5082	0.4944
Mycobacterium leprae	Probable lipase LipE	0.004	0.0272	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0089	0.1393
Echinococcus granulosus	para nitrobenzyl esterase	0.0068	0.064	0.0378
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0243	0.0309
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
Schistosoma mansoni	gliotactin	0.0068	0.064	0.0406
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0068	0.064	1
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
Echinococcus granulosus	acetylcholinesterase	0.0403	0.5082	0.4944
Loa Loa (eye worm)	hypothetical protein	0.004	0.0272	0.0535
Brugia malayi	beta-lactamase	0.004	0.0272	0.0366
Echinococcus multilocularis	para nitrobenzyl esterase	0.0068	0.064	0.0378
Loa Loa (eye worm)	carboxylesterase	0.0068	0.064	0.1259
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0272	0.0029
Onchocerca volvulus		0.0068	0.064	1
Schistosoma mansoni	microtubule-associated protein tau	0.0774	1	1
Loa Loa (eye worm)	hypothetical protein	0.0403	0.5082	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0068	0.064	0.0406
Brugia malayi	Carboxylesterase family protein	0.0068	0.064	0.1103
Loa Loa (eye worm)	hypothetical protein	0.0068	0.064	0.1259
Mycobacterium ulcerans	carboxylesterase, LipT	0.0068	0.064	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0272	0.0535
Brugia malayi	beta-lactamase family protein	0.004	0.0272	0.0366
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
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0068	0.064	0.0378
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0089	0.1393
Mycobacterium ulcerans	beta-lactamase	0.004	0.0272	0.4252
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
Mycobacterium tuberculosis	Conserved protein	0.004	0.0272	0.0861
Leishmania major	hypothetical protein, conserved	0.004	0.0272	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0089	0.1393
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0272	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0068	0.064	0.1259
Brugia malayi	Carboxylesterase family protein	0.0403	0.5082	1
Onchocerca volvulus		0.004	0.0272	0.3322
Echinococcus granulosus	BC026374 protein S09 family	0.0068	0.064	0.0378
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0089	0.1393
Echinococcus multilocularis	acetylcholinesterase	0.0403	0.5082	0.4944
Onchocerca volvulus		0.0068	0.064	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0403	0.5082	0.4959
Onchocerca volvulus		0.004	0.0272	0.3322
Loa Loa (eye worm)	hypothetical protein	0.004	0.0272	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0472	0.0929
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0068	0.064	0.2026
Mycobacterium ulcerans	hypothetical protein	0.004	0.0272	0.4252
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0272	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0272	0.0366
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0272	0.4252
Onchocerca volvulus		0.0068	0.064	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0272	0.0535
Echinococcus multilocularis	carboxylesterase 5A	0.0403	0.5082	0.4944
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0272	0.0861
Brugia malayi	Carboxylesterase family protein	0.0068	0.064	0.1103
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0272	0.0861
Onchocerca volvulus		0.004	0.0272	0.3322
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)	hypothetical protein	0.0068	0.064	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0089	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0089	0.0175
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)	pigment dispersing factor receptor c	0.0056	0.0478	0.0941
Mycobacterium tuberculosis	Conserved protein	0.004	0.0272	0.0861
Mycobacterium ulcerans	lipase LipD	0.004	0.0272	0.4252
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0478	0.0779
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0272	1
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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0068	0.064	0.2026
Loa Loa (eye worm)	carboxylesterase	0.0403	0.5082	1
Loa Loa (eye worm)	hypothetical protein	0.0403	0.5082	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.064	0.1259
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0258	0.3158	1
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
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0272	0.0861
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0111	1
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0272	1
Echinococcus granulosus	carboxylesterase 5A	0.0403	0.5082	0.4944
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0272	1
Mycobacterium tuberculosis	Conserved protein	0.004	0.0272	0.0861
Brugia malayi	hypothetical protein	0.0068	0.064	0.1103
Loa Loa (eye worm)	hypothetical protein	0.0068	0.064	0.1259
Echinococcus multilocularis	acetylcholinesterase	0.0403	0.5082	0.4944
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0272	1
Toxoplasma gondii	ABC1 family protein	0.004	0.0272	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0403	0.5082	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0068	0.064	0.0406
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0068	0.064	0.0406
Loa Loa (eye worm)	carboxylesterase	0.0068	0.064	0.1259
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
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
Loa Loa (eye worm)	hypothetical protein	0.0068	0.064	0.1259
Leishmania major	hypothetical protein, conserved	0.0028	0.0111	0.1218
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0089	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0068	0.064	0.0378
Schistosoma mansoni	acetylcholinesterase	0.0068	0.064	0.0406
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0472	0.0234
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0272	0.0861
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0478	0.0779
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
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
Loa Loa (eye worm)	hypothetical protein	0.004	0.0272	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0068	0.064	0.1259
Loa Loa (eye worm)	beta-lactamase	0.004	0.0272	0.0535
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0272	0.0861

Activities

Activity type	Activity value	Assay description	Source	Reference
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

ChEMBL: CHEMBL2110197

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.

Detailed information for compound 1694927