TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 537.22 | Formula: C30H53ClN4O2
H donors: 3 H acceptors: 1 LogP: 8.06 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCOc1c(OC)cc(c2c1c(CC)ccn2)NC(CCCNC(CCCN)C)C.Cl
InChi: 1S/C30H52N4O2.ClH/c1-6-8-9-10-11-12-21-36-30-27(35-5)22-26(29-28(30)25(7-2)17-20-33-29)34-24(4)16-14-19-32-23(3)15-13-18-31;/h17,20,22-24,32,34H,6-16,18-19,21,31H2,1-5H3;1H
InChiKey: IQRBSSSZAPRBLL-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
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0084	0.1224	0.1224
Schistosoma mansoni	nck2/grb4	0.0084	0.1224	0.1224
Echinococcus granulosus	growth factor receptor bound protein 2	0.0084	0.1224	0.1224
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0054	0.0352	0.0352
Onchocerca volvulus		0.0054	0.0352	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0096	0.1576	0.1576
Schistosoma mansoni	tyrosine kinase	0.0096	0.1576	0.1576
Trichomonas vaginalis	CMGC family protein kinase	0.038	1	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.038	1	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0096	0.1576	0.1576
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0096	0.1576	0.1576
Echinococcus granulosus	mitogen activated protein kinase	0.038	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0096	0.1576	0.1576
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0096	0.1576	0.1576
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0352	0.0352
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0096	0.1576	0.1576
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.1576	0.1576
Brugia malayi	Variant SH3 domain containing protein	0.0084	0.1224	0.1224
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Brugia malayi	SH2 domain containing protein	0.0054	0.0352	0.0352
Echinococcus multilocularis	NCK adaptor protein	0.0084	0.1224	0.1224
Brugia malayi	SH2 domain containing protein	0.0054	0.0352	0.0352
Echinococcus multilocularis	tyrosine kinase	0.0054	0.0352	0.0352
Onchocerca volvulus		0.0054	0.0352	1
Schistosoma mansoni	serine/threonine protein kinase	0.038	1	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.038	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0096	0.1576	0.1576
Brugia malayi	protein-tyrosine kinase	0.0054	0.0352	0.0352
Loa Loa (eye worm)	SRC-1	0.0096	0.1576	0.1576
Echinococcus granulosus	tyrosine protein kinase shark	0.0054	0.0352	0.0352
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.038	1	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.038	1	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.038	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.038	1	1
Echinococcus granulosus	NCK adaptor protein	0.0084	0.1224	0.1224
Onchocerca volvulus		0.0054	0.0352	1
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0352	0.0352
Brugia malayi	Tyrosine-protein kinase abl-1	0.0096	0.1576	0.1576
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.038	1	0.5
Brugia malayi	hypothetical protein	0.0054	0.0352	0.0352
Schistosoma mansoni	adapter molecule crk	0.0084	0.1224	0.1224
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0084	0.1224	0.1224
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0096	0.1576	0.1576
Schistosoma mansoni	growth factor receptor-bound protein	0.0084	0.1224	0.1224
Echinococcus granulosus	c src tyrosine kinase	0.0096	0.1576	0.1576
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0099	0.1678	0.1678
Onchocerca volvulus		0.0054	0.0352	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.038	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0096	0.1576	0.1576
Trichomonas vaginalis	CMGC family protein kinase	0.038	1	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.038	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0054	0.0352	0.0352
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0054	0.0352	0.0352
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0096	0.1576	0.1576
Schistosoma mansoni	tyrosine kinase	0.0096	0.1576	0.1576
Echinococcus granulosus	tyrosine protein kinase Srms	0.0054	0.0352	0.0352
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0054	0.0352	0.0352
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0054	0.0352	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0054	0.0352	0.0352
Trypanosoma brucei	protein kinase, putative	0.038	1	0.5
Loa Loa (eye worm)	TK protein kinase	0.0054	0.0352	0.0352
Entamoeba histolytica	protein kinase, putative	0.0046	0.0102	0.289
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1224	0.1224
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0096	0.1576	0.1576
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0352	0.0352
Echinococcus multilocularis	c src tyrosine kinase	0.0096	0.1576	0.1576
Onchocerca volvulus		0.0054	0.0352	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.038	1	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.038	1	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/ABL protein kinase	0.0054	0.0352	0.0352
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.038	1	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0084	0.1224	0.1224
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0096	0.1576	0.1576
Brugia malayi	Sex muscle abnormal protein 5	0.0084	0.1224	0.1224
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0096	0.1576	0.1576
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0096	0.1576	0.1576
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0352	0.0352
Echinococcus granulosus	tyrosine protein kinase Blk	0.0054	0.0352	0.0352
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.0321	0.0321
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.1576	0.1576
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0046	0.0102	0.289
Trichomonas vaginalis	CMGC family protein kinase	0.038	1	0.5
Brugia malayi	SRC-1	0.0096	0.1576	0.1576
Giardia lamblia	Kinase, CMGC MAPK	0.038	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.1576	0.1576
Schistosoma mansoni	tyrosine kinase	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Onchocerca volvulus		0.0054	0.0352	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0054	0.0352	0.0352
Schistosoma mansoni	tyrosine kinase	0.0096	0.1576	0.1576
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Echinococcus granulosus	tyrosine kinase	0.0054	0.0352	0.0352
Loa Loa (eye worm)	TK/FER protein kinase	0.0054	0.0352	0.0352
Schistosoma mansoni	tyrosine kinase	0.0096	0.1576	0.1576
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0084	0.1224	0.1224
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0096	0.1576	0.1576
Schistosoma mansoni	growth factor receptor-bound protein	0.0084	0.1224	0.1224
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0084	0.1224	0.1224
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0054	0.0352	0.0352
Echinococcus granulosus	tyrosine kinase	0.0054	0.0352	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0352	0.0352
Trichomonas vaginalis	CMGC family protein kinase	0.038	1	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0096	0.1576	0.1576
Onchocerca volvulus		0.0045	0.0071	0.2006
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0096	0.1576	0.1576

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antifungal activity against Candida albicans by broth microdilution assay	ChEMBL.	No reference
Activity (functional)		Antimalarial activity against Plasmodium berghei infected in mouse assessed as reduction in parasitemia at 100 mg/kg/day, po for 4 days measured up to day 14	ChEMBL.	No reference
Activity (functional)		Antibacterial activity against Escherichia coli	ChEMBL.	No reference
IC50 (functional)	= 0.82 ug ml-1	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by lactate dehydrogenase assay	ChEMBL.	No reference
IC50 (functional)	= 0.92 ug ml-1	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 by lactate dehydrogenase assay	ChEMBL.	No reference
IC50 (functional)	= 8.5 ug ml-1	Antifungal activity against Cryptococcus neoformans by broth microdilution assay	ChEMBL.	No reference
IC50 (functional)	= 17 ug ml-1	Antileishmanial activity against Leishmania donovani promastigotes by Alamar Blue assay	ChEMBL.	No reference
IC50 (ADMET)	= 23.8 ug ml-1	Cytotoxicity against human SK-MEL cells by neutral red uptake assay	ChEMBL.	No reference
IC90 (functional)	= 32 ug ml-1	Antileishmanial activity against Leishmania donovani promastigotes by Alamar Blue assay	ChEMBL.	No reference
MFC (functional)	= 20 ug ml-1	Antifungal activity against Cryptococcus neoformans by broth microdilution assay	ChEMBL.	No reference
MIC (functional)	= 20 ug ml-1	Antifungal activity against Cryptococcus neoformans by broth microdilution assay	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Cryptococcus neoformans	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL3218198

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1848372