TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 555.067 | Formula: C32H31ClN4O3
H donors: 2 H acceptors: 2 LogP: 6.51 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)[C@H]1N(CCCNc2ccnc3c2ccc(c3)Cl)[C@H](Cc2c1[nH]c1c2cccc1)C(=O)OC
InChi: 1S/C32H31ClN4O3/c1-39-22-11-8-20(9-12-22)31-30-25(23-6-3-4-7-27(23)36-30)19-29(32(38)40-2)37(31)17-5-15-34-26-14-16-35-28-18-21(33)10-13-24(26)28/h3-4,6-14,16,18,29,31,36H,5,15,17,19H2,1-2H3,(H,34,35)/t29-,31-/m1/s1
InChiKey: CYXZZISOTXHUNO-BVRKHOPBSA-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	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0127	0.2157	0.2149
Brugia malayi	hypothetical protein	0.0206	0.3654	0.3654
Echinococcus granulosus	lamin	0.0026	0.0233	0.021
Echinococcus granulosus	short transient receptor potential channel 6	0.0063	0.0925	0.0907
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0127	0.2157	0.2149
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0025	0.021	0.0187
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0286	0.0264
Brugia malayi	Fli-1 protein	0.0214	0.3819	0.3819
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0025	0.0025
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Onchocerca volvulus		0.0231	0.4136	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0286	0.0286
Brugia malayi	Tyrosine-protein kinase abl-1	0.0029	0.0278	0.0278
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0111	0.1852	0.1842
Echinococcus granulosus	TRP transient receptor potential channel	0.0035	0.0403	0.0381
Echinococcus granulosus	activin receptor type	0.0245	0.4413	0.4423
Echinococcus granulosus	tyrosine protein kinase Blk	0.0115	0.192	0.1911
Onchocerca volvulus		0.0026	0.0233	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0025	0.021	0.021
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0286	0.0264
Echinococcus granulosus	intermediate filament protein	0.0026	0.0233	0.021
Echinococcus granulosus	tyrosine kinase	0.0115	0.192	0.1911
Brugia malayi	Sex muscle abnormal protein 5	0.0025	0.021	0.021
Schistosoma mansoni	ets-related	0.0214	0.3819	0.3824
Echinococcus multilocularis	lamin dm0	0.0026	0.0233	0.021
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0342	0.0342
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0029	0.0278	0.0256
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0139	0.2386	0.5
Schistosoma mansoni	protein kinase	0.0535	0.9947	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0127	0.2157	0.2149
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0233	0.0233
Onchocerca volvulus		0.0026	0.0233	0.0466
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0042	0.0042
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0025	0.0025
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0286	0.0264
Schistosoma mansoni	transient receptor potential channel 4	0.0095	0.1536	0.1523
Echinococcus multilocularis	musashi	0.0026	0.0233	0.021
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0538	1	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0016	0.0042	0.0017
Loa Loa (eye worm)	SRC-1	0.0127	0.2157	0.2157
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0016	0.0042	0.0017
Echinococcus multilocularis	short transient receptor potential channel 6	0.0063	0.0925	0.0907
Schistosoma mansoni	lamin	0.0026	0.0233	0.021
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0127	0.2157	0.2149
Echinococcus multilocularis	activin receptor type	0.0245	0.4413	0.4423
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0029	0.0278	0.0256
Schistosoma mansoni	growth factor receptor-bound protein	0.0025	0.021	0.0187
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Brugia malayi	Variant SH3 domain containing protein	0.0025	0.021	0.021
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0127	0.2157	0.2149
Brugia malayi	SH2 domain containing protein	0.0016	0.0042	0.0042
Schistosoma mansoni	tyrosine kinase	0.0029	0.0278	0.0256
Echinococcus granulosus	tyrosine protein kinase HCK	0.0102	0.1678	0.1666
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0042	0.0042
Echinococcus multilocularis	transient receptor potential ion channel A	0.0091	0.1476	0.1463
Brugia malayi	SRC-1	0.0127	0.2157	0.2157
Schistosoma mansoni	transient receptor potential channel	0.0063	0.0925	0.0907
Treponema pallidum	fructose-bisphosphate aldolase	0.0285	0.5166	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0127	0.2157	0.2149
Schistosoma mansoni	growth factor receptor-bound protein	0.0025	0.021	0.0187
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0658	0.0658
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0233	0.021
Loa Loa (eye worm)	TKL/STKR/TYPE2 protein kinase	0.0206	0.3669	0.3669
Loa Loa (eye worm)	TK/ABL protein kinase	0.0016	0.0042	0.0042
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0035	0.0403	0.0381
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0127	0.2157	0.2149
Brugia malayi	SH2 domain containing protein	0.0016	0.0042	0.0042
Schistosoma mansoni	lamin	0.0026	0.0233	0.021
Brugia malayi	protein-tyrosine kinase	0.0115	0.192	0.192
Echinococcus multilocularis	NCK adaptor protein	0.0025	0.021	0.0187
Echinococcus multilocularis	serine:threonine protein kinase receptor R3	0.0242	0.4345	0.4354
Echinococcus multilocularis	tyrosine kinase	0.0016	0.0042	0.0017
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0025	0.021	0.021
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0658	0.0658
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0111	0.1852	0.1842
Schistosoma mansoni	transient receptor potential channel	0.0095	0.1536	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0206	0.3654	0.3654
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0127	0.2157	0.2149
Brugia malayi	Protein kinase domain containing protein	0.0206	0.3669	0.3669
Echinococcus granulosus	lamin dm0	0.0026	0.0233	0.021
Loa Loa (eye worm)	TK protein kinase	0.0102	0.1678	0.1678
Entamoeba histolytica	protein kinase, putative	0.0102	0.1678	0.3193
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0025	0.021	0.021
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Schistosoma mansoni	tyrosine kinase	0.0029	0.0278	0.0256
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0071	0.1078	0.1078
Echinococcus granulosus	tyrosine protein kinase shark	0.0016	0.0042	0.0017
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0115	0.192	0.1911
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0042	0.0042
Echinococcus granulosus	GA binding protein alpha chain	0.0071	0.1078	0.1061
Echinococcus multilocularis	tyrosine protein kinase shark	0.0016	0.0042	0.0017
Schistosoma mansoni	serine/threonine protein kinase	0.0016	0.0036	0.0011
Schistosoma mansoni	tyrosine kinase	0.0016	0.0042	0.0017
Echinococcus multilocularis	c src tyrosine kinase	0.0029	0.0278	0.0256
Echinococcus granulosus	c src tyrosine kinase	0.0029	0.0278	0.0256
Brugia malayi	intermediate filament protein	0.0026	0.0233	0.0233
Schistosoma mansoni	hypothetical protein	0.0033	0.0365	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0233	0.0233
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0286	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0224	0.0224
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.5166	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0127	0.2157	0.2149
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0365	0.0365
Schistosoma mansoni	protein kinase	0.0245	0.4398	0.4408
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Brugia malayi	Pre-SET motif family protein	0.0029	0.0286	0.0286
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0029	0.0278	0.0256
Echinococcus granulosus	growth factor receptor bound protein 2	0.0025	0.021	0.0187
Brugia malayi	hypothetical protein	0.0016	0.0042	0.0042
Schistosoma mansoni	tyrosine kinase	0.0127	0.2157	0.2149
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0127	0.2157	0.2149
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0042	0.0042
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0127	0.2157	0.2149
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0286	0.0264
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.5166	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0025	0.021	0.0187
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Echinococcus multilocularis	short transient receptor potential channel 6	0.0063	0.0925	0.0907
Loa Loa (eye worm)	TK/FER protein kinase	0.0016	0.0042	0.0042
Echinococcus multilocularis	GA binding protein alpha chain	0.0071	0.1078	0.1061
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0127	0.2157	0.2149
Giardia lamblia	Fructose-bisphosphate aldolase	0.0285	0.5166	0.5
Brugia malayi	Ets-domain containing protein	0.0071	0.1078	0.1078
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0865	0.0865
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0286	0.0264
Onchocerca volvulus		0.0029	0.0286	0.0597
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0365	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1536	0.1536
Echinococcus multilocularis	transient receptor potential gamma protein	0.0095	0.1536	0.1523
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0128	0.2172	0.2164
Loa Loa (eye worm)	fli-1 protein	0.0214	0.3819	0.3819
Echinococcus multilocularis	lamin	0.0026	0.0233	0.021
Echinococcus multilocularis	TGF beta receptor type 1	0.0535	0.9947	1
Schistosoma mansoni	gabp alpha	0.0071	0.1078	0.1061
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0127	0.2157	0.2149
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0286	0.0264
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0139	0.2386	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0127	0.2157	0.2149
Echinococcus granulosus	transient receptor potential gamma protein	0.0095	0.1536	0.1523
Echinococcus granulosus	transient receptor potential ion channel A	0.0091	0.1476	0.1463
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0102	0.1678	0.1666
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0206	0.3669	0.3669
Schistosoma mansoni	tyrosine kinase	0.0016	0.0042	0.0017
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0016	0.0042	0.0017
Schistosoma mansoni	nck2/grb4	0.0025	0.021	0.0187
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0115	0.192	0.1911
Schistosoma mansoni	adapter molecule crk	0.0025	0.021	0.0187
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0266	0.0243
Brugia malayi	Transient-receptor-potential like protein	0.0035	0.0403	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0658	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0403	0.0403
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0115	0.192	0.1911
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0115	0.192	0.1911
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0127	0.2157	0.2149
Brugia malayi	Variant SH3 domain containing protein	0.0025	0.021	0.021
Schistosoma mansoni	tyrosine kinase	0.0127	0.2157	0.2149
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Brugia malayi	Pre-SET motif family protein	0.0203	0.3601	0.3601
Plasmodium vivax	SET domain protein, putative	0.0029	0.0286	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0883	0.0883
Echinococcus granulosus	short transient receptor potential channel 6	0.0063	0.0925	0.0907
Echinococcus granulosus	NCK adaptor protein	0.0025	0.021	0.0187
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0286	0.0264
Echinococcus granulosus	tyrosine kinase	0.0016	0.0042	0.0017
Echinococcus granulosus	TGF beta receptor type 1	0.0535	0.9947	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.3601	0.3601
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.5166	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0233	0.0233
Loa Loa (eye worm)	TK protein kinase	0.0115	0.192	0.192
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0139	0.2386	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0127	0.2157	0.2149
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0042
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0029	0.0278	0.0256
Echinococcus granulosus	TGF-beta receptor type-1	0.0535	0.9947	1
Brugia malayi	Ets-domain containing protein	0.0071	0.1078	0.1078
Schistosoma mansoni	transient receptor potential channel	0.0063	0.0925	0.0907
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0016	0.0042	0.0017
Echinococcus granulosus	tyrosine protein kinase Srms	0.0016	0.0042	0.0017
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0658	0.0658
Brugia malayi	protein C17H12.11	0.0206	0.3654	0.3654

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 3.61 uM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 after 36 to 40 hrs	ChEMBL.	18442907
MIC (functional)	= 3.61 uM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 after 36 to 40 hrs	ChEMBL.	18442907

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

No external resources registered for this compound

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 510933