TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 562.705 | Formula: C34H38N6O2
H donors: 2 H acceptors: 3 LogP: 4.71 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CCc1ccc(cc1)CN(Cc1ccc(cc1)n1cncc1)CCCOc1cccc(c1)CC(=O)NCc1c[nH]cn1
InChi: 1S/C34H38N6O2/c1-2-27-7-9-28(10-8-27)23-39(24-29-11-13-32(14-12-29)40-17-15-35-26-40)16-4-18-42-33-6-3-5-30(19-33)20-34(41)37-22-31-21-36-25-38-31/h3,5-15,17,19,21,25-26H,2,4,16,18,20,22-24H2,1H3,(H,36,38)(H,37,41)
InChiKey: MWXSIFNYNRWNAL-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
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0024	0.3748	0.2996
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Echinococcus multilocularis	calcium activated potassium channel variant	0.0043	0.9083	0.8972
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Echinococcus granulosus	calcium activated potassium channel variant	0.0043	0.9083	0.8972
Trypanosoma cruzi	multidrug resistance protein E, putative	0.002	0.2674	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.3652	0.402
Loa Loa (eye worm)	hypothetical protein	0.0024	0.3748	0.4127
Brugia malayi	ABC transporter family protein	0.0024	0.3748	0.3673
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0024	0.3748	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Loa Loa (eye worm)	MaxiK calcium-activated potassium channel	0.0031	0.5598	0.6163
Echinococcus multilocularis	multidrug resistance associated protein 7	0.002	0.2674	0.1793
Loa Loa (eye worm)	hypothetical protein	0.002	0.2674	0.2944
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0024	0.3748	0.2996
Trichomonas vaginalis	ABC transporter, putative	0.0024	0.3748	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0024	0.3748	0.2996
Echinococcus granulosus	multidrug resistance protein 1	0.0024	0.3748	0.2996
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0024	0.3748	0.4127
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Onchocerca volvulus		0.0024	0.3748	0.5
Trichomonas vaginalis	abcb9, putative	0.0024	0.3748	1
Trypanosoma brucei	p-glycoprotein	0.002	0.2674	1
Schistosoma mansoni	multidrug resistance protein	0.002	0.2674	0.2388
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.2578	0.2838
Schistosoma mansoni	smdr2	0.0024	0.3748	0.3504
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0024	0.3748	1
Schistosoma mansoni	multidrug resistance protein	0.002	0.2674	0.2388
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0024	0.3652	0.2888
Echinococcus multilocularis	calcium activated potassium channel	0.0046	1	1
Trichomonas vaginalis	taga, putative	0.0024	0.3748	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.002	0.2674	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0024	0.3748	1
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0043	0.9083	1
Echinococcus multilocularis	potassium large conductance calcium activated	0.0046	1	1
Leishmania major	p-glycoprotein	0.0024	0.3748	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0024	0.3748	0.2996
Echinococcus multilocularis	multidrug resistance protein 1	0.0024	0.3748	0.2996
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0024	0.3748	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Echinococcus granulosus	multidrug resistance protein 1	0.0024	0.3748	0.2996
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0024	0.3748	0.2996
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0024	0.3748	0.5
Echinococcus granulosus	potassium large conductance calcium activated	0.0046	1	1
Brugia malayi	multidrug resistance protein 3	0.0024	0.3748	0.3673
Loa Loa (eye worm)	hypothetical protein	0.002	0.2674	0.2944
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.002	0.2674	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.002	0.2674	0.1793
Giardia lamblia	ABC transporter, putative	0.002	0.2674	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0024	0.3748	0.5
Echinococcus multilocularis	ATP binding cassette sub family B	0.0024	0.3652	0.2888
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0024	0.3748	1
Trypanosoma brucei	multidrug resistance protein E	0.002	0.2674	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0024	0.3748	0.2996
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.002	0.2674	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Trichomonas vaginalis	ABC transporter, putative	0.0024	0.3748	1
Giardia lamblia	MRP-like ABC transporter	0.002	0.2674	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Schistosoma mansoni	multidrug resistance protein	0.0024	0.3748	0.3504
Plasmodium falciparum	multidrug resistance protein 1	0.0024	0.3748	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.3748	0.4127
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0376	0.0414
Entamoeba histolytica	P-glycoprotein 5, putative	0.0024	0.3748	1
Leishmania major	p-glycoprotein e	0.002	0.2674	0.6815
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.002	0.2674	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0024	0.3748	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.002	0.2674	0.6815
Entamoeba histolytica	P-glycoprotein-2	0.0024	0.3748	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.002	0.2674	0.2944
Trichomonas vaginalis	abcb9, putative	0.0024	0.3748	1
Entamoeba histolytica	P-glycoprotein-1	0.0024	0.3748	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0024	0.3748	0.4127
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0024	0.3748	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0024	0.3748	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0024	0.3748	0.2996
Entamoeba histolytica	P-glycoprotein-5	0.0024	0.3748	1
Schistosoma mansoni	multidrug resistance protein	0.0024	0.3748	0.3504
Entamoeba histolytica	P-glycoprotein-2, putative	0.0024	0.3748	1
Schistosoma mansoni	calcium-activated potassium channel	0.0046	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0024	0.3748	1
Trichomonas vaginalis	ABC transporter, putative	0.0024	0.3748	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0024	0.3748	0.2996
Leishmania major	ABC-thiol transporter	0.002	0.2674	0.6815
Trichomonas vaginalis	ABC transporter, putative	0.0024	0.3748	1
Echinococcus granulosus	multidrug resistance protein 1	0.0024	0.3748	0.2996
Schistosoma mansoni	calcium-activated potassium channel	0.0043	0.9083	0.9047
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0024	0.3748	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.002	0.2674	0.1793
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.002	0.2674	0.6815
Entamoeba histolytica	P-glycoprotein-2	0.0024	0.3748	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5598	0.6163
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.002	0.2674	0.6815
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0024	0.3748	0.2996
Leishmania major	pentamidine resistance protein 1	0.002	0.2674	0.6815
Entamoeba histolytica	P-glyco protein 6, putative	0.0024	0.3748	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Schistosoma mansoni	multidrug resistance protein	0.0024	0.3748	0.3504
Brugia malayi	Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog	0.0031	0.5598	1
Schistosoma mansoni	multidrug resistance protein	0.002	0.2674	0.2388
Trichomonas vaginalis	abcb9, putative	0.0024	0.3748	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0024	0.3748	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0024	0.3748	1
Schistosoma mansoni	multidrug resistance protein	0.002	0.2674	0.2388
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.002	0.2674	0.6815
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0024	0.3748	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.002	0.2674	0.6815
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.002	0.2674	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.002	0.2674	0.1793
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0024	0.3748	0.2996
Giardia lamblia	Multidrug resistance-associated protein 1	0.002	0.2674	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 1 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 2.55 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 2.84 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 3.08 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 28 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 99 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 8.89	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 1 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 28 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 99 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.01	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.97872 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL531263
Search by GSK

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.

Detailed information for compound 593196