TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 680.708 | Formula: C40H43Cl2N5O
H donors: 3 H acceptors: 3 LogP: 10.45 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)c1nc2ccc(cc2c2c1CCCN2)C(=O)NCCCCCCCCNc1c2CCCCc2nc2c1ccc(c2)Cl
InChi: 1S/C40H43Cl2N5O/c41-28-16-13-26(14-17-28)37-32-11-9-23-44-39(32)33-24-27(15-20-35(33)47-37)40(48)45-22-8-4-2-1-3-7-21-43-38-30-10-5-6-12-34(30)46-36-25-29(42)18-19-31(36)38/h13-20,24-25,44H,1-12,21-23H2,(H,43,46)(H,45,48)
InChiKey: SCHXMKVUYVNKRR-UHFFFAOYSA-N

Network

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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

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.001	0.001
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0065	0.0031	0.0031
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.001	0.001
Brugia malayi	Carboxylesterase family protein	0.0164	0.0087	0.0087
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0023	0.0007	0.0007
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.001	0.001
Brugia malayi	Angiotensin-converting enzyme family protein	0.0326	0.0179	0.0179
Echinococcus granulosus	geminin	0.008	0.0039	0.0039
Loa Loa (eye worm)	dihydrofolate reductase	1.7676	1	1
Brugia malayi	hypothetical protein	0.1235	0.0693	0.0693
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0065	0.0031	0.0021
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.0087	0.0087
Chlamydia trachomatis	dihydrofolate reductase	1.7676	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.0087	0.0087
Echinococcus multilocularis	thymidylate synthase	0.2595	0.1463	0.1463
Schistosoma mansoni	hypothetical protein	0.0032	0.0013	0.0012
Trypanosoma brucei	hypothetical protein, conserved	0.0129	0.0067	0.0097
Onchocerca volvulus		0.2595	0.1463	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	1.0008	0.5659	1
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0013	0.0179
Echinococcus multilocularis	survival motor neuron protein 1	0.0111	0.0057	0.0057
Giardia lamblia	Rrm3p helicase	0.0032	0.0013	0.5
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0065	0.0031	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0922	0.0516	0.0507
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.001	0.001
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0065	0.0031	0.0031
Schistosoma mansoni	amine oxidase	0.0065	0.0031	0.0031
Mycobacterium ulcerans	dehydrogenase	0.0065	0.0031	0.0021
Echinococcus multilocularis	geminin	0.008	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0087	0.0087
Plasmodium vivax	hypothetical protein, conserved	0.0065	0.0031	0.0055
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.0087	0.0087
Trypanosoma brucei	Enriched in surface-labeled proteome protein 12	0.0129	0.0067	0.0097
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.2595	0.1463	0.1437
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0129	0.0067	0.0097
Echinococcus multilocularis	neuroligin	0.0028	0.001	0.001
Onchocerca volvulus		0.0028	0.001	0.0067
Plasmodium falciparum	protoporphyrinogen oxidase	0.0065	0.0031	0.0055
Onchocerca volvulus		0.0028	0.001	0.0067
Leishmania major	dihydrofolate reductase-thymidylate synthase	1.0008	0.5659	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.2595	0.1463	0.1463
Trichomonas vaginalis	conserved hypothetical protein	0.1235	0.0693	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	1.7676	1	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.2595	0.1463	0.1463
Brugia malayi	Carboxylesterase family protein	0.0028	0.001	0.001
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0065	0.0031	0.0031
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.001	0.001
Trypanosoma brucei	hypothetical protein, conserved	0.0129	0.0067	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0031	0.0031
Mycobacterium ulcerans	oxidoreductase	0.0065	0.0031	0.0021
Echinococcus granulosus	dihydrofolate reductase	1.7676	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	1.0008	0.5659	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0065	0.0031	0.0055
Brugia malayi	thymidylate synthase	0.2595	0.1463	0.1463
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.001	0.0142
Brugia malayi	Carboxylesterase family protein	0.0028	0.001	0.001
Brugia malayi	amine oxidase, flavin-containing family protein	0.0065	0.0031	0.0031
Echinococcus granulosus	thymidylate synthase	0.2595	0.1463	0.1463
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0065	0.0031	0.0033
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0032	0.0013	0.0022
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0065	0.0031	0.0031
Schistosoma mansoni	gliotactin	0.0028	0.001	0.001
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0129	0.0067	0.0097
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.001	0.001
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0065	0.0031	0.0031
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0065	0.0031	0.0031
Schistosoma mansoni	dihydrofolate reductase	1.7676	1	1
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0129	0.0067	0.0097
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0065	0.0031	0.0055
Brugia malayi	Dihydrofolate reductase	1.7676	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.001	0.001
Loa Loa (eye worm)	thymidylate synthase	0.2595	0.1463	0.1463
Loa Loa (eye worm)	carboxylesterase	0.0028	0.001	0.001
Echinococcus granulosus	acetylcholinesterase	0.0164	0.0087	0.0087
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0129	0.0067	0.0097
Plasmodium vivax	hypothetical protein, conserved	0.0065	0.0031	0.0055
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0065	0.0031	0.0031
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.001	0.0142
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.0087	0.0087
Onchocerca volvulus		0.0028	0.001	0.0067
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	1.0008	0.5659	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0065	0.0031	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0087	0.0087
Echinococcus granulosus	neuroligin	0.0028	0.001	0.001
Brugia malayi	SWIRM domain containing protein	0.0065	0.0031	0.0031
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0032	0.0013	0.0013
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.001	0.001
Brugia malayi	Carboxylesterase family protein	0.0028	0.001	0.001
Toxoplasma gondii	histone lysine-specific demethylase	0.0065	0.0031	0.0055
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	1.0008	0.5659	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	1.7676	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.1235	0.0693	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0031	0.0031
Echinococcus granulosus	acetylcholinesterase	0.0164	0.0087	0.0087
Onchocerca volvulus		0.0028	0.001	0.0067
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0032	0.0013	0.0022
Brugia malayi	hypothetical protein	0.0028	0.001	0.001
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0129	0.0067	0.0097
Schistosoma mansoni	acetylcholinesterase	0.0028	0.001	0.001
Onchocerca volvulus		0.0065	0.0031	0.0211
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0857	0.0479	0.0479
Schistosoma mansoni	amine oxidase	0.0065	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0023	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0031	0.0031
Mycobacterium tuberculosis	Hypothetical protein	0.1235	0.0693	0.0693
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0065	0.0031	0.0055
Echinococcus multilocularis	dihydrofolate reductase	1.7676	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	1.7676	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Onchocerca volvulus		0.0023	0.0007	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0031	0.0031
Brugia malayi	Carboxylesterase family protein	0.0164	0.0087	0.0087
Brugia malayi	hypothetical protein	0.0065	0.0031	0.0031
Loa Loa (eye worm)	carboxylesterase	0.0164	0.0087	0.0087
Echinococcus granulosus	survival motor neuron protein 1	0.0111	0.0057	0.0057
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.001	0.001
Mycobacterium tuberculosis	Possible oxidoreductase	0.0065	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.008	0.0039	0.0039
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.001	0.001
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0032	0.0013	0.0013
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0326	0.0179	0.0179
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.001	0.001
Mycobacterium ulcerans	thymidylate synthase	0.2595	0.1463	0.1455
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.001	0.001
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0032	0.0013	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	1.0008	0.5659	1
Mycobacterium ulcerans	monoamine oxidase	0.0065	0.0031	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0031	0.0031
Brugia malayi	Carboxylesterase family protein	0.0028	0.001	0.001
Brugia malayi	hypothetical protein	0.0111	0.0057	0.0057
Entamoeba histolytica	hypothetical protein, conserved	0.0032	0.0013	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Onchocerca volvulus		0.0028	0.001	0.0067
Schistosoma mansoni	hypothetical protein	0.008	0.0039	0.0039
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0065	0.0031	0.0055
Leishmania major	UDP-galactopyranose mutase	0.0065	0.0031	0.0055
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0065	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Schistosoma mansoni	survival motor neuron protein	0.0023	0.0007	0.0007
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.0087	0.0087
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.001	0.001
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0922	0.0516	0.0507
Loa Loa (eye worm)	carboxylesterase	0.0028	0.001	0.001
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.0087	0.0087
Echinococcus multilocularis		0.0065	0.0031	0.0031

Activities

No activities found for this compound.

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: CHEMBL3545559

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 2072737