TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.4 | Formula: C20H21N3O2
H donors: 3 H acceptors: 2 LogP: 2.21 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NCC(=O)N1CCc2c(C1c1cccc(c1)O)[nH]c1c2cc(cc1)C
InChi: 1S/C20H21N3O2/c1-12-5-6-17-16(9-12)15-7-8-23(18(25)11-21)20(19(15)22-17)13-3-2-4-14(24)10-13/h2-6,9-10,20,22,24H,7-8,11,21H2,1H3
InChiKey: XYMZWJWOSMTTIN-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinesin family member 11	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium knowlesi	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Toxoplasma gondii	kinesin motor domain-containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma japonicum	ko:K10398 kinesin family member 11, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium parvum	kinesin-like boursin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus multilocularis	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Brugia malayi	Kinesin motor domain containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium berghei	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Entamoeba histolytica	kinesin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium hominis	kinesin-like boursin	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus granulosus	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma mansoni	kinesin eg-5	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium yoelii	Kinesin motor domain, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium falciparum	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Loa Loa (eye worm)	kinesin-like protein KLP2	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium vivax	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Giardia lamblia	Kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460

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	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0007	0.0032	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0007	0.0032	0.5
Schistosoma mansoni	smad	0.0008	0.0045	0.0132
Toxoplasma gondii	kinesin motor domain-containing protein	0.0032	0.0331	0.506
Brugia malayi	MH2 domain containing protein	0.0008	0.0045	0.0126
Loa Loa (eye worm)	cytochrome P450	0.0007	0.0032	0.009
Echinococcus granulosus	TRP transient receptor potential channel	0.0038	0.0396	0.1273
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0007	0.0032	0.5
Brugia malayi	Smad1	0.0008	0.0045	0.0126
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0257	0.0752
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0331	0.0972
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0007	0.0032	0.5
Echinococcus granulosus	kinesin family 1	0.0247	0.2893	1
Echinococcus multilocularis	transient receptor potential gamma protein	0.0101	0.1152	0.1123
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0037	0.0005
Onchocerca volvulus		0.003	0.0305	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0037	0.011
Schistosoma mansoni	cpg binding protein	0.003	0.0305	0.0899
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1355	0.399
Echinococcus multilocularis	short transient receptor potential channel 6	0.0067	0.0745	0.0715
Brugia malayi	cytochrome P450	0.0007	0.0032	0.009
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0257	0.0752
Brugia malayi	MH1 domain containing protein	0.0008	0.0045	0.0126
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0037	0.0018
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0045	0.0132
Schistosoma mansoni	Smad4	0.0008	0.0045	0.0132
Leishmania major	cytochrome p450-like protein	0.0007	0.0032	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0037	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0356	0.1045
Brugia malayi	MH1 domain containing protein	0.0008	0.0045	0.0126
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0094
Brugia malayi	Cytochrome P450 family protein	0.0007	0.0032	0.009
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0007	0.0032	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0007	0.0032	0.5
Echinococcus granulosus	geminin	0.0179	0.2084	0.7171
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0045	0.0132
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0045	0.0126
Brugia malayi	Cytochrome P450 family protein	0.0007	0.0032	0.009
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0623	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0007	0.0032	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0007	0.0032	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1355	0.399
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0007	0.0032	0.5
Echinococcus granulosus	short transient receptor potential channel 6	0.0067	0.0745	0.249
Echinococcus multilocularis	geminin	0.0179	0.2084	0.2058
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0007	0.0032	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0007	0.0032	0.5
Schistosoma mansoni	cpg binding protein	0.0032	0.0325	0.0959
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0007	0.0032	0.5
Mycobacterium leprae	putative cytochrome p450	0.0007	0.0032	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0007	0.0032	0.009
Trypanosoma brucei	cytochrome P450, putative	0.0007	0.0032	0.5
Plasmodium falciparum	kinesin-5	0.0032	0.0331	0.5
Schistosoma mansoni	transient receptor potential channel	0.0067	0.0745	0.2195
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0045	0.0012
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0305	0.0894
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0007	0.0032	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0007	0.0032	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0007	0.0032	0.5
Schistosoma mansoni	hypothetical protein	0.0179	0.2084	0.6142
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0007	0.0032	0.5
Echinococcus multilocularis	short transient receptor potential channel 6	0.0067	0.0745	0.0715
Schistosoma mansoni	hypothetical protein	0.0179	0.2084	0.6142
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1152	0.3392
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0007	0.0032	0.5
Echinococcus granulosus	transient receptor potential gamma protein	0.0101	0.1152	0.3914
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0045	0.0132
Giardia lamblia	Kinesin-5	0.0032	0.0331	0.5
Brugia malayi	Cytochrome P450 family protein	0.0007	0.0032	0.009
Trypanosoma cruzi	cytochrome P450, putative	0.0007	0.0032	0.5
Echinococcus granulosus	short transient receptor potential channel 6	0.0067	0.0745	0.249
Brugia malayi	CXXC zinc finger family protein	0.003	0.0305	0.0894
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0007	0.0032	0.5
Schistosoma mansoni	hypothetical protein	0.0215	0.251	0.7399
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0007	0.0032	0.5
Leishmania major	cytochrome p450-like protein	0.0007	0.0032	0.5
Brugia malayi	MH2 domain containing protein	0.0118	0.1355	0.399
Loa Loa (eye worm)	glutaminase	0.029	0.3393	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0045	0.0043
Echinococcus multilocularis	kinesin family 1	0.0247	0.2893	0.287
Loa Loa (eye worm)	glutaminase 2	0.029	0.3393	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0007	0.0032	0.009
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.0704	0.2075
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0007	0.0032	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0027
Entamoeba histolytica	kinesin, putative	0.0032	0.0331	0.5
Trichomonas vaginalis	glutaminase, putative	0.029	0.3393	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0396	0.1163
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0007	0.0032	0.5
Schistosoma mansoni	transient receptor potential channel	0.0067	0.0745	0.2195
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0007	0.0032	0.5
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0331	0.0972
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0038	0.0396	0.0365
Mycobacterium ulcerans	glutaminase	0.029	0.3393	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0007	0.0032	0.5
Echinococcus multilocularis	Smad4	0.0008	0.0045	0.0012
Schistosoma mansoni	cpg binding protein	0.0032	0.0325	0.0959
Brugia malayi	MH2 domain containing protein	0.0008	0.0045	0.0126
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0007	0.0032	0.5
Schistosoma mansoni	cytochrome P450	0.0007	0.0032	0.0095
Schistosoma mansoni	hypothetical protein	0.0007	0.0032	0.0095
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0037	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0705	0.2072
Loa Loa (eye worm)	CYP4Cod1	0.0007	0.0032	0.009
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0007	0.0032	0.5
Brugia malayi	Transient-receptor-potential like protein	0.0038	0.0396	0.1163
Leishmania major	cytochrome p450-like protein	0.0007	0.0032	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0045	0.0043
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0045	0.0132
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0045	0.0126
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0007	0.0032	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0058	0.0164
Loa Loa (eye worm)	Smad1	0.0008	0.0045	0.0126
Echinococcus granulosus	Smad4	0.0008	0.0045	0.0043
Schistosoma mansoni	glutaminase	0.029	0.3393	1
Trypanosoma cruzi	cytochrome P450, putative	0.0007	0.0032	0.5
Brugia malayi	glutaminase DH11.1	0.029	0.3393	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0059	0.0169
Echinococcus multilocularis	cpg binding protein	0.0032	0.0325	0.0294
Echinococcus multilocularis	transient receptor potential ion channel A	0.0098	0.1112	0.1083
Schistosoma mansoni	transient receptor potential channel	0.0101	0.1152	0.3395
Plasmodium vivax	kinesin-5	0.0032	0.0331	0.5
Echinococcus multilocularis	smad	0.0008	0.0045	0.0012
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0045	0.0012
Schistosoma mansoni	kinesin eg-5	0.0032	0.0331	0.0977
Schistosoma mansoni	transient receptor potential channel 4	0.0101	0.1152	0.3395
Echinococcus granulosus	cpg binding protein	0.0032	0.0325	0.1024
Echinococcus granulosus	transient receptor potential ion channel A	0.0098	0.1112	0.3774
Echinococcus granulosus	smad	0.0008	0.0045	0.0043

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 0.25 uM	Growth inhibition human HCT116 cells after 72 hrs	ChEMBL.	19945875
IC50 (binding)	= 0.049 uM	Inhibition of EG5 after 2 hrs	ChEMBL.	19945875

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: CHEMBL595399

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 1093162