TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.95 | Formula: C27H24ClN3O5
H donors: 2 H acceptors: 2 LogP: 5.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)C1OOC(OO1)c1ccc(cc1)C(=O)NCCNc1ccnc2c1ccc(c2)Cl
InChi: 1S/C27H24ClN3O5/c1-17-2-4-19(5-3-17)26-33-35-27(36-34-26)20-8-6-18(7-9-20)25(32)31-15-14-30-23-12-13-29-24-16-21(28)10-11-22(23)24/h2-13,16,26-27H,14-15H2,1H3,(H,29,30)(H,31,32)
InChiKey: KIZPOKFJTAIQDI-UHFFFAOYSA-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	0.00596084	0.0854524	0.0854524
Loa Loa (eye worm)	hypothetical protein	0.0352785	1	1
Echinococcus granulosus	acetylcholinesterase	0.0352785	1	1
Brugia malayi	Carboxylesterase family protein	0.006	0.0671	0.0671
Mycobacterium ulcerans	carboxylesterase, LipT	0.00596084	0.0854524	1
Loa Loa (eye worm)	carboxylesterase	0.00596084	0.0854524	0.0854524
Brugia malayi	Carboxylesterase family protein	0.006	0.0671	0.0671
Loa Loa (eye worm)	carboxylesterase	0.006	0.0671	0.0671
Leishmania major	cytochrome p450-like protein	0.0032215	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524
Trypanosoma brucei	cytochrome P450, putative	0.0032215	0	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.006	0.0671	0.5
Brugia malayi	Carboxylesterase family protein	0.0352785	1	1
Onchocerca volvulus		0.006	0.0671	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.006	0.0671	0.5
Onchocerca volvulus		0.00596084	0.0854524	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Leishmania major	cytochrome p450-like protein	0.0039	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Trypanosoma cruzi	cytochrome P450, putative	0.0039	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524
Onchocerca volvulus		0.006	0.0671	0.5
Brugia malayi	Carboxylesterase family protein	0.00596084	0.0854524	0.0854524
Trypanosoma cruzi	cytochrome P450, putative	0.0032215	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0352785	1	1
Loa Loa (eye worm)	carboxylesterase	0.0352785	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0353	1	1
Onchocerca volvulus		0.00596084	0.0854524	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0039	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524
Brugia malayi	Carboxylesterase family protein	0.0353	1	1
Echinococcus granulosus	acetylcholinesterase	0.0353	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.006	0.0671	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.00596084	0.0854524	0.5
Loa Loa (eye worm)	carboxylesterase	0.00596084	0.0854524	0.0854524
Brugia malayi	Carboxylesterase family protein	0.0352785	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.006	0.0671	0.5
Onchocerca volvulus		0.006	0.0671	0.5
Loa Loa (eye worm)	carboxylesterase	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.006	0.0671	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.00596084	0.0854524	0.5
Onchocerca volvulus		0.00596084	0.0854524	0.5
Brugia malayi	Carboxylesterase family protein	0.00596084	0.0854524	0.0854524
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0353	1	1
Brugia malayi	Carboxylesterase family protein	0.006	0.0671	0.0671
Echinococcus granulosus	carboxylesterase 5A	0.0352785	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Echinococcus granulosus	acetylcholinesterase	0.0352785	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.006	0.0671	1
Loa Loa (eye worm)	hypothetical protein	0.0352785	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.00596084	0.0854524	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0032215	0	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0039	0	0.5
Onchocerca volvulus		0.00596084	0.0854524	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Echinococcus multilocularis	carboxylesterase 5A	0.0352785	1	1
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524
Onchocerca volvulus		0.006	0.0671	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0353	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.00596084	0.0854524	0.5
Brugia malayi	hypothetical protein	0.00596084	0.0854524	0.0854524
Loa Loa (eye worm)	hypothetical protein	0.006	0.0671	0.0671
Echinococcus multilocularis	carboxylesterase 5A	0.0353	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0352785	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.00596084	0.0854524	0.5
Brugia malayi	Carboxylesterase family protein	0.00596084	0.0854524	0.0854524
Loa Loa (eye worm)	hypothetical protein	0.0353	1	1
Echinococcus granulosus	acetylcholinesterase	0.0353	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0353	1	1
Onchocerca volvulus		0.00596084	0.0854524	0.5
Brugia malayi	hypothetical protein	0.006	0.0671	0.0671
Onchocerca volvulus		0.006	0.0671	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0352785	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0353	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0352785	1	1
Brugia malayi	Carboxylesterase family protein	0.006	0.0671	0.0671
Loa Loa (eye worm)	carboxylesterase	0.006	0.0671	0.0671
Loa Loa (eye worm)	hypothetical protein	0.00596084	0.0854524	0.0854524

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.1 uM	Antimalarial activity against Plasmodium falciparum D6 assessed as plasmodial LDH activity after 72 hrs	ChEMBL.	21530018
IC50 (functional)	= 1.5 uM	Antimalarial activity against Plasmodium falciparum W2 assessed as plasmodial LDH activity after 72 hrs	ChEMBL.	21530018

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21530018

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: CHEMBL1796564

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 1018932