TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.389 | Formula: C19H21N3O2
H donors: 2 H acceptors: 2 LogP: 4.11 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Oc1ccc2c(c1)[nH]c1c2ccnc1C)NC1CCCCC1
InChi: 1S/C19H21N3O2/c1-12-18-16(9-10-20-12)15-8-7-14(11-17(15)22-18)24-19(23)21-13-5-3-2-4-6-13/h7-11,13,22H,2-6H2,1H3,(H,21,23)
InChiKey: CPINKGCREXIGOP-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
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.2648	0.4643
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2821	0.5479
Entamoeba histolytica	P-glycoprotein 6, putative	0.0034	0.081	0.0193
Entamoeba histolytica	P-glyco protein 6, putative	0.0095	0.4861	1
Leishmania major	p-glycoprotein e	0.0056	0.2293	0.366
Echinococcus granulosus	intermediate filament protein	0.0027	0.035	0.0719
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.081	0.0736
Brugia malayi	ABC transporter family protein	0.0095	0.4861	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0034	0.081	0.102
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0095	0.4861	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0034	0.081	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0316	0.0238
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0034	0.081	0.5
Trichomonas vaginalis	abcb9, putative	0.0095	0.4861	1
Brugia malayi	TAR-binding protein	0.0064	0.2821	0.5479
Brugia malayi	ABC transporter family protein	0.0034	0.081	0.102
Toxoplasma gondii	hypothetical protein	0.0172	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0095	0.4861	1
Echinococcus granulosus	multidrug resistance protein 1	0.0095	0.4861	1
Trichomonas vaginalis	ABC transporter, putative	0.0095	0.4861	1
Echinococcus multilocularis	musashi	0.0027	0.035	0.0719
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Brugia malayi	multidrug resistance protein 3	0.0095	0.4861	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0095	0.4861	0.4819
Schistosoma mansoni	smdr2	0.0095	0.4861	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2213	0.215
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0034	0.081	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2821	0.5479
Giardia lamblia	MRP-like ABC transporter	0.0056	0.2293	1
Echinococcus granulosus	multidrug resistance protein 1	0.0095	0.4861	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0056	0.2293	0.2231
Trichomonas vaginalis	abcb9, putative	0.0095	0.4861	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0056	0.2293	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0095	0.4861	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0034	0.081	0.1666
Entamoeba histolytica	P-glycoprotein-2, putative	0.0095	0.4861	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0095	0.4861	1
Brugia malayi	ABC transporter family protein	0.0034	0.081	0.102
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.035	0.0272
Echinococcus granulosus	ATP binding cassette sub family B	0.0034	0.081	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0027	0.035	0.0272
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Trichomonas vaginalis	abcb9, putative	0.0095	0.4861	1
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.2648	0.5448
Entamoeba histolytica	P-glycoprotein-2	0.0095	0.4861	1
Loa Loa (eye worm)	ABC transporter	0.0034	0.081	0.0736
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0034	0.081	0.5
Schistosoma mansoni	multidrug resistance protein	0.0056	0.2293	0.4307
Loa Loa (eye worm)	hypothetical protein	0.0172	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0095	0.4861	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.2821	0.5805
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0056	0.2293	0.366
Leishmania major	p-glycoprotein	0.0095	0.4861	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0095	0.4861	1
Brugia malayi	RNA binding protein	0.0064	0.2821	0.5479
Echinococcus multilocularis	ATP binding cassette sub family B	0.0094	0.4781	0.9836
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0056	0.2293	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0095	0.4861	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0095	0.4861	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0033	0.073	0.1502
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0034	0.081	0.5
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0056	0.2293	0.4717
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2821	0.5479
Leishmania major	ABC-thiol transporter	0.0056	0.2293	0.366
Loa Loa (eye worm)	multidrug resistance protein 3	0.0095	0.4861	0.4819
Entamoeba histolytica	multidrug resistance protein, putative	0.0056	0.2293	0.3783
Echinococcus multilocularis		0.0034	0.081	0.1666
Echinococcus multilocularis	multidrug resistance protein 1	0.0095	0.4861	1
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.2821	0.2764
Schistosoma mansoni	multidrug resistance protein	0.0095	0.4861	1
Loa Loa (eye worm)	ABC transporter	0.0034	0.081	0.0736
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.2821	0.5479
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2293	0.2231
Brugia malayi	ABC transporter transmembrane region family protein	0.0034	0.081	0.102
Schistosoma mansoni	smdr1	0.0034	0.081	0.102
Echinococcus multilocularis	ATP binding cassette sub family B	0.0034	0.081	0.1666
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0056	0.2293	0.4717
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0094	0.4781	0.9836
Entamoeba histolytica	ABC transporter, putative	0.0056	0.2293	0.3783
Schistosoma mansoni	multidrug resistance protein	0.0033	0.073	0.0843
Brugia malayi	ABC transporter transmembrane region family protein	0.0056	0.2293	0.4307
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0034	0.081	0.1666
Brugia malayi	P-glycoprotein-like protein	0.0034	0.081	0.102
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0034	0.081	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0056	0.2293	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0062	0.2648	0.5448
Trypanosoma brucei	p-glycoprotein	0.0056	0.2293	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0034	0.081	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2821	0.5479
Schistosoma mansoni	multidrug resistance protein	0.0095	0.4861	1
Trichomonas vaginalis	taga, putative	0.0095	0.4861	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0095	0.4861	1
Trichomonas vaginalis	ABC transporter, putative	0.0095	0.4861	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0034	0.081	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Echinococcus multilocularis	lamin dm0	0.0027	0.035	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4781	0.4739
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0056	0.2293	0.366
Brugia malayi	ABC transporter	0.0034	0.081	0.102
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0095	0.4861	1
Entamoeba histolytica	P-glycoprotein-5	0.0095	0.4861	1
Echinococcus granulosus	multidrug resistance protein 1	0.0095	0.4861	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0034	0.081	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0095	0.4861	1
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0034	0.081	0.3533
Brugia malayi	ABC transporter transmembrane region family protein	0.0033	0.073	0.0843
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0095	0.4861	0.4408
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0034	0.081	0.0193
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0056	0.2293	0.1613
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0172	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0033	0.073	0.0843
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0095	0.4861	0.4408
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0056	0.2293	1
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.2648	0.5448
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.0535	0.0459
Brugia malayi	ABC transporter family protein	0.0034	0.081	0.102
Brugia malayi	hypothetical protein	0.0034	0.081	0.102
Brugia malayi	ABC transporter	0.0033	0.073	0.0843
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0095	0.4861	1
Echinococcus granulosus	lamin	0.0027	0.035	0.0719
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0095	0.4861	1
Entamoeba histolytica	P-glycoprotein-2	0.0095	0.4861	1
Giardia lamblia	ABC transporter, putative	0.0056	0.2293	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0034	0.081	0.1666
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0056	0.2293	0.3783
Schistosoma mansoni	multidrug resistance protein	0.0056	0.2293	0.4307
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0056	0.2293	0.3783
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0095	0.4861	1
Loa Loa (eye worm)	RNA binding protein	0.0064	0.2821	0.2764
Schistosoma mansoni	multidrug resistance protein	0.0095	0.4861	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2821	0.5479
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.2821	0.2764
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0095	0.4861	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0034	0.081	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0095	0.4861	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0056	0.2293	0.3783
Onchocerca volvulus		0.0095	0.4861	1
Trichomonas vaginalis	ABC transporter, putative	0.0095	0.4861	1
Entamoeba histolytica	P-glycoprotein-1	0.0095	0.4861	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0056	0.2293	0.366
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0095	0.4861	1
Plasmodium falciparum	multidrug resistance protein 1	0.0095	0.4861	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0095	0.4861	1
Schistosoma mansoni	multidrug resistance protein	0.0056	0.2293	0.4307
Entamoeba histolytica	P-glycoprotein 6, putative	0.0034	0.081	0.0193
Giardia lamblia	Multidrug resistance-associated protein 1	0.0055	0.2213	0.9489
Loa Loa (eye worm)	ABC transporter	0.0034	0.081	0.0736
Brugia malayi	multidrug resistance related protein 1	0.0056	0.2293	0.4307
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0034	0.081	0.3533
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0056	0.2293	0.366
Loa Loa (eye worm)	hypothetical protein	0.0033	0.073	0.0655
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0095	0.4861	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0056	0.2293	1
Brugia malayi	Cytochrome P450 family protein	0.003	0.0535	0.0411
Trypanosoma brucei	multidrug resistance protein E	0.0056	0.2293	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0095	0.4861	1
Echinococcus multilocularis	lamin	0.0027	0.035	0.0719
Echinococcus granulosus	tar DNA binding protein	0.0064	0.2821	0.5805
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0095	0.4861	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0095	0.4861	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4861	0.4819
Giardia lamblia	Multidrug resistance-associated protein 1	0.0056	0.2293	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0056	0.2293	0.3783
Loa Loa (eye worm)	hypothetical protein	0.0172	1	1
Schistosoma mansoni	multidrug resistance protein	0.0034	0.081	0.102
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0056	0.2293	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.035	0.0272
Leishmania major	pentamidine resistance protein 1	0.0056	0.2293	0.366
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0095	0.4861	1
Schistosoma mansoni	multidrug resistance protein	0.0056	0.2293	0.4307
Echinococcus granulosus	multidrug resistance associated protein 7	0.0056	0.2293	0.4717
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0095	0.4861	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2293	0.2231
Entamoeba histolytica	hypothetical protein	0.0056	0.2293	0.3783
Echinococcus granulosus	lamin dm0	0.0027	0.035	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4861	0.4819
Echinococcus granulosus	multidrug resistance associated protein 1	0.0056	0.2293	0.4717
Trichomonas vaginalis	ABC transporter, putative	0.0095	0.4861	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0034	0.081	0.102

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 53 %	Percentage inhibition against cyclin dependent kinase 2 (CDK 2) at a concentration of 50 uM	ChEMBL.	11909733
Inhibition (binding)	= 53 %	Percentage inhibition against cyclin dependent kinase 2 (CDK 2) at a concentration of 50 uM	ChEMBL.	11909733
Inhibition (binding)	= 64 %	Percentage inhibition against cyclin dependent kinase 5 (CDK 5) at a concentration of 50 uM	ChEMBL.	11909733
Inhibition (binding)	= 64 %	Percentage inhibition against cyclin dependent kinase 5 (CDK 5) at a concentration of 50 uM	ChEMBL.	11909733

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: CHEMBL275407

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 13905