TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.454 | Formula: C22H26N2O2
H donors: 0 H acceptors: 1 LogP: 3.8 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C[C@H](CN2CCN(CC2)c2cccc(c2C)C)Oc2c1cccc2
InChi: 1S/C22H26N2O2/c1-16-6-5-8-20(17(16)2)24-12-10-23(11-13-24)15-18-14-21(25)19-7-3-4-9-22(19)26-18/h3-9,18H,10-15H2,1-2H3/t18-/m1/s1
InChiKey: RQSLEJWOSGHYJH-GOSISDBHSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATP-binding cassette, sub-family B (MDR/TAP), member 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	potential ABC transporter similar to S. cerevisiae STE6 (YKL209C) involved in peptide pheromone export	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma mansoni	multidrug resistance protein	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma mansoni	smdr2	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Bile salt export pump, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	ATP-binding cassette sub-family B member 5, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania major	p-glycoprotein	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania mexicana	p-glycoprotein	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	Get druggable targets OG5_126596	All targets in OG5_126596
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glyco protein 6, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ABC transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	ko:K05659 ATP-binding cassette, subfamily B (MDR/TAP), member 4, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Plasmodium falciparum	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	ATP binding cassette sub family B	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glycoprotein 5, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania braziliensis	p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein	Get druggable targets OG5_126596	All targets in OG5_126596
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126596	All targets in OG5_126596
Cryptosporidium hominis	ATP-binding cassette protein 3	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania infantum	ATP-binding cassette protein subfamily B, member 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glycoprotein-2	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	abcb9, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma mansoni	multidrug resistance protein	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	taga, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ABC transporter, half transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	Get druggable targets OG5_126596	All targets in OG5_126596
Plasmodium vivax	multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Plasmodium berghei	multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ABC transporter, half transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Cryptosporidium parvum	ATP-binding cassette transporter	Get druggable targets OG5_126596	All targets in OG5_126596
Neospora caninum	ATP-binding cassette, sub-family B (MDR/TAP), member 4, related	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Brugia malayi	ABC transporter family protein	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glycoprotein-5	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	abcb9, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	Get druggable targets OG5_126596	All targets in OG5_126596
Plasmodium yoelii	multidrug resistance protein	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania infantum	p-glycoprotein	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 3, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Plasmodium knowlesi	multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ABC transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Brugia malayi	multidrug resistance protein 3	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania donovani	ATP-binding cassette protein subfamily B, member 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania mexicana	p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein	Get druggable targets OG5_126596	All targets in OG5_126596
Neospora caninum	hypothetical protein	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 3, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	abcb9, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus multilocularis	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glycoprotein-2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Onchocerca volvulus		Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glycoprotein-2	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ABC transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Leishmania donovani	p-glycoprotein	Get druggable targets OG5_126596	All targets in OG5_126596
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	Get druggable targets OG5_126596	All targets in OG5_126596
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126596	All targets in OG5_126596
Echinococcus granulosus	multidrug resistance protein 1	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma japonicum	Multidrug resistance protein 1, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Entamoeba histolytica	P-glycoprotein-1	Get druggable targets OG5_126596	All targets in OG5_126596
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ABC transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Loa Loa (eye worm)	multidrug resistance protein 3	Get druggable targets OG5_126596	All targets in OG5_126596
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	Get druggable targets OG5_126596	All targets in OG5_126596
Schistosoma mansoni	multidrug resistance protein	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	Get druggable targets OG5_126596	All targets in OG5_126596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	Get druggable targets OG5_126596	All targets in OG5_126596

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
Chlamydia trachomatis	biotin carboxylase	0.0936	0.2433	1
Mycobacterium ulcerans	pyruvate carboxylase	0.103	0.2839	1
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.103	0.2839	1
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.103	0.2839	0.2839
Brugia malayi	Carboxyl transferase domain containing protein	0.261	0.9595	0.5
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.0461	0.0405	0.5
Leishmania major	acetyl-CoA carboxylase, putative	0.2705	1	1
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.1958	0.6803	0.5
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.2705	1	1
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.2705	1	1
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.103	0.2839	1
Trypanosoma cruzi	acetyl-CoA carboxylase	0.1675	0.5594	1
Toxoplasma gondii	pyruvate carboxylase	0.103	0.2839	0.2839
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.103	0.2839	0.2839
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.261	0.9595	0.5
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.103	0.2839	1
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.103	0.2839	1
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.103	0.2839	0.2839
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.1958	0.6803	0.5
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.2705	1	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.103	0.2839	0.2839
Schistosoma mansoni	acetyl-CoA carboxylase	0.2705	1	1
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.103	0.2839	1
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0461	0.0405	0.5
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.103	0.2839	0.2839
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.103	0.2839	0.2839
Leishmania major	carboxylase, putative	0.103	0.2839	0.2839
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.103	0.2839	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.103	0.2839	0.5074
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.103	0.2839	0.5074
Schistosoma mansoni	pyruvate carboxylase	0.103	0.2839	0.2839
Trypanosoma brucei	unspecified product	0.0677	0.1329	0.1329
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.103	0.2839	0.2839
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.103	0.2839	1
Trypanosoma brucei	acetyl-CoA carboxylase	0.2705	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 5.69	SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay. Same assay as CHEMBL914418	ChEMBL.	No reference

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: CHEMBL2449431

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 1810168