TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 501.877 | Formula: C23H31Cl3N4O2
H donors: 2 H acceptors: 1 LogP: 5.09 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: ClCCN(c1ccc(cc1)NC(=O)Nc1ccc(cc1)OCCN1CCCC1)CCCl.Cl
InChi: 1S/C23H30Cl2N4O2.ClH/c24-11-15-29(16-12-25)21-7-3-19(4-8-21)26-23(30)27-20-5-9-22(10-6-20)31-18-17-28-13-1-2-14-28;/h3-10H,1-2,11-18H2,(H2,26,27,30);1H
InChiKey: KVEKEHVFUIADAS-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 granulosus	insulin receptor	0.0101	0.0988	0.0988
Trypanosoma brucei	hypothetical protein, conserved	0.0096	0.0933	0.5
Onchocerca volvulus		0.0096	0.0933	0.2987
Schistosoma mansoni	RNA binding protein	0.0096	0.0933	0.2681
Echinococcus multilocularis	SWI:SNF matrix associated	0.0271	0.3122	0.3892
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0165	0.1785	0.1785
Onchocerca volvulus	Tyrosine kinase homolog	0.0158	0.1698	0.5438
Echinococcus multilocularis	insulin receptor	0.0101	0.0988	0.1232
Echinococcus granulosus	Zinc finger RanBP2 type	0.0096	0.0933	0.0933
Brugia malayi	brahma associated protein 60 kDa	0.0271	0.3122	0.8976
Schistosoma mansoni	vesicular amine transporter	0.0041	0.0241	0.0693
Echinococcus multilocularis	Immunoglobulin	0.0041	0.0241	0.03
Echinococcus granulosus	tumor protein p63	0.0662	0.8023	0.8023
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0271	0.3122	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0096	0.0933	0.2987
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0933	0.2681
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0271	0.3122	0.3122
Loa Loa (eye worm)	TK/EGFR protein kinase	0.03	0.3479	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0041	0.0241	0.0693
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0041	0.0241	0.0693
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0101	0.0988	0.1232
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0271	0.3122	1
Onchocerca volvulus		0.0271	0.3122	1
Schistosoma mansoni	cell adhesion molecule	0.0055	0.041	0.1177
Echinococcus multilocularis	ring and YY1 binding protein	0.0096	0.0933	0.1163
Schistosoma mansoni	brg-1 associated factor	0.0271	0.3122	0.8976
Schistosoma mansoni	tyrosine kinase	0.03	0.3479	1
Schistosoma mansoni	tyrosine kinase	0.0101	0.0988	0.2841
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0933	0.2681
Trypanosoma cruzi	hypothetical protein, conserved	0.0096	0.0933	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0097	0.0938	0.2698
Schistosoma mansoni	hypothetical protein	0.0096	0.0933	0.2681
Onchocerca volvulus		0.0096	0.0933	0.2987
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0096	0.0933	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0517	0.1487
Schistosoma mansoni	hypothetical protein	0.0271	0.3122	0.8976
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0693
Schistosoma mansoni	tyrosine kinase	0.0101	0.0988	0.2841
Echinococcus granulosus	epidermal growth factor receptor	0.03	0.3479	0.3479
Trypanosoma brucei	hypothetical protein, conserved	0.0096	0.0933	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0096	0.0933	0.2681
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0693
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0204	0.2276	0.6543
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0041	0.0241	0.03
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0693
Trypanosoma cruzi	WLM domain containing protein, putative	0.0096	0.0933	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0096	0.0933	0.5
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0055	0.041	0.041
Leishmania major	hypothetical protein, conserved	0.0096	0.0933	0.5
Echinococcus granulosus	Immunoglobulin	0.0041	0.0241	0.0241
Echinococcus multilocularis	tumor protein p63	0.0662	0.8023	1
Echinococcus granulosus	defective proboscis extension response	0.0041	0.0241	0.0241
Schistosoma mansoni	hypothetical protein	0.0271	0.3122	0.8976
Loa Loa (eye worm)	hypothetical protein	0.0055	0.041	0.1177
Schistosoma mansoni	tyrosine kinase	0.0165	0.1785	0.5132
Trypanosoma cruzi	WLM domain containing protein, putative	0.0096	0.0933	0.5
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0096	0.0933	0.1163
Leishmania major	hypothetical protein, conserved	0.0096	0.0933	0.5
Schistosoma mansoni	zinc finger protein	0.0096	0.0933	0.2681
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0271	0.3122	1
Plasmodium vivax	hypothetical protein, conserved	0.0271	0.3122	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0096	0.0933	0.5
Schistosoma mansoni	tyrosine kinase	0.0165	0.1785	0.5132
Trypanosoma cruzi	hypothetical protein, conserved	0.0096	0.0933	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0204	0.2276	0.6543
Onchocerca volvulus		0.014	0.1475	0.4723
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0096	0.0933	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0693
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0271	0.3122	0.3892
Schistosoma mansoni	hypothetical protein	0.0271	0.3122	0.8976
Echinococcus multilocularis		0.009	0.0857	0.1068
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0933	0.2681
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0096	0.0933	0.5
Echinococcus granulosus	twitchin	0.005	0.0349	0.0349
Echinococcus multilocularis	epidermal growth factor receptor	0.03	0.3479	0.4336
Leishmania major	hypothetical protein, conserved	0.0096	0.0933	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0096	0.0933	0.2681
Echinococcus granulosus	neuroglian	0.005	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0938	0.2698
Schistosoma mansoni	tyrosine kinase	0.0155	0.1669	0.4799
Schistosoma mansoni	fusion	0.0096	0.0933	0.2681
Schistosoma mansoni	TRABID protein (C64 family)	0.0096	0.0933	0.2681
Chlamydia trachomatis	DNA topoisomerase I	0.0271	0.3122	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.0271	0.3122	0.3122
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0517	0.1487
Brugia malayi	Furin-like cysteine rich region family protein	0.03	0.3479	1
Echinococcus granulosus	ring and YY1 binding protein	0.0096	0.0933	0.0933
Echinococcus multilocularis	zinc finger protein Ran binding	0.0096	0.0933	0.1163
Echinococcus multilocularis	neuroglian	0.005	0.0349	0.0435
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0271	0.3122	1
Schistosoma mansoni	tyrosine kinase	0.0155	0.1669	0.4799
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0096	0.0933	0.2681
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0096	0.0933	0.2681
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0271	0.3122	0.8976
Echinococcus multilocularis	SWI:SNF matrix associated	0.0271	0.3122	0.3892
Brugia malayi	YY1-associated factor 2	0.0096	0.0933	0.2681
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0271	0.3122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0933	0.2681
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0041	0.0241	0.0693
Echinococcus multilocularis	SWI:SNF matrix associated	0.0271	0.3122	0.3892
Schistosoma mansoni	tyrosine kinase	0.0155	0.1669	0.4799
Leishmania major	hypothetical protein, conserved	0.0096	0.0933	0.5
Loa Loa (eye worm)	brahma associated protein	0.0271	0.3122	0.8976
Onchocerca volvulus		0.0096	0.0933	0.2987
Brugia malayi	SWIB/MDM2 domain containing protein	0.0271	0.3122	0.8976
Echinococcus multilocularis	epidermal growth factor receptor	0.0165	0.1785	0.2225
Leishmania major	hypothetical protein, conserved	0.0096	0.0933	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0271	0.3122	0.5
Onchocerca volvulus		0.0096	0.0933	0.2987
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0096	0.0933	0.0933
Schistosoma mansoni	nephrin	0.005	0.0349	0.1002
Brugia malayi	Fibronectin type III domain containing protein	0.0041	0.0241	0.0693
Schistosoma mansoni	tyrosine kinase	0.0031	0.0116	0.0333
Brugia malayi	brahma associated protein 60 kDa	0.0271	0.3122	0.8976
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0693
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0101	0.0988	0.0988
Echinococcus multilocularis	Immunoglobulin	0.0041	0.0241	0.03
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0096	0.0933	0.5
Loa Loa (eye worm)	TK/INSR protein kinase	0.0101	0.0988	0.2841
Brugia malayi	Protein kinase domain containing protein	0.0101	0.0988	0.2841
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0096	0.0933	0.1163
Echinococcus granulosus	zinc finger protein Ran binding	0.0096	0.0933	0.0933
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0096	0.0933	0.5
Echinococcus multilocularis	roundabout 2	0.0063	0.0517	0.0645
Echinococcus granulosus	roundabout 2	0.0063	0.0517	0.0517
Echinococcus granulosus	epidermal growth factor receptor	0.0165	0.1785	0.1785
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0096	0.0933	0.5
Onchocerca volvulus		0.0097	0.0938	0.3006
Chlamydia trachomatis	SWIB complex protein	0.0271	0.3122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0933	0.2681
Brugia malayi	hypothetical protein	0.0041	0.0241	0.0693

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.14 uM	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	ChEMBL.	21106377
IC50 (functional)	= 0.49 uM	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	ChEMBL.	21106377
IC50 (functional)	= 0.7 uM	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	ChEMBL.	21106377
IC50 (functional)	= 1.57 uM	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT assay	ChEMBL.	21106377
IC50 (functional)	= 1.78 uM	Cytotoxicity against human PC3 cells after 72 hrs by alamar blue assay	ChEMBL.	21106377
IC50 (functional)	= 1.84 uM	Cytotoxicity against human MCF7 cells after 72 hrs by alamar blue assay	ChEMBL.	21106377
IC50 (functional)	= 2.05 uM	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by XTT assay	ChEMBL.	21106377

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21106377

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: CHEMBL1643825

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 1470208