TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.202 | Formula: C17H14INO4
H donors: 3 H acceptors: 3 LogP: 2.91 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Ic1cccc(c1)CNCc1cc(=O)c2c(o1)ccc(c2O)O
InChi: 1S/C17H14INO4/c18-11-3-1-2-10(6-11)8-19-9-12-7-14(21)16-15(23-12)5-4-13(20)17(16)22/h1-7,19-20,22H,8-9H2
InChiKey: ZMUXMKJQWMEVDJ-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
Onchocerca volvulus		0.0039	0.0708	0.9679
Echinococcus granulosus	myotubularin protein 13	0.0011	0.0035	0.0139
Entamoeba histolytica	protein kinase, putative	0.0011	0.0021	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0011	0.0021	0.0086
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Toxoplasma gondii	kringle domain-containing protein	0.0013	0.0078	1
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0012	0.0022
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Echinococcus granulosus	protein kinase c iota type	0.0114	0.2548	1
Echinococcus multilocularis	myotubularin protein 13	0.0011	0.0035	0.0139
Brugia malayi	Kringle domain containing protein	0.0013	0.0078	0.0335
Trypanosoma brucei	squalene monooxygenase, putative	0.0418	1	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.001	0.0012	0.0022
Echinococcus multilocularis	Diacylglycerol kinase theta	0.001	0.0012	0.0047
Brugia malayi	Protein kinase domain containing protein	0.0011	0.0021	0.0092
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Plasmodium falciparum	cysteine repeat modular protein 1	0.0013	0.0078	0.5
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.001	0.0012	0.0047
Echinococcus multilocularis	protein kinase c epsilon type	0.0022	0.0287	0.1128
Echinococcus granulosus	unc 13 munc13	0.0012	0.0047	0.0184
Onchocerca volvulus		0.0028	0.0453	0.6197
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0022	0.0287	0.1157
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Echinococcus granulosus	protein kinase C gamma type	0.0011	0.0033	0.0129
Schistosoma mansoni	rac gtpase activating protein	0.001	0.0012	0.0022
Onchocerca volvulus		0.004	0.0732	1
Schistosoma mansoni	serine/threonine protein kinase	0.0011	0.002	0.0036
Schistosoma mansoni	unc-13 (munc13)	0.0012	0.0047	0.0086
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0287	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0453	0.1825
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0188
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0012	0.0047	0.0184
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0011	0.002	0.0077
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.001	0.0012	0.0022
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Entamoeba histolytica	protein kinase, putative	0.0011	0.0021	1
Echinococcus granulosus	Diacylglycerol kinase theta	0.001	0.0012	0.0047
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Schistosoma mansoni	protein kinase C mu	0.001	0.0012	0.0022
Brugia malayi	protein kinase C II.	0.0022	0.0287	0.1242
Brugia malayi	diacylglycerol kinase	0.001	0.0012	0.0051
Schistosoma mansoni	hypothetical protein	0.001	0.0012	0.0022
Echinococcus granulosus	Rac GTPase activating protein 1	0.001	0.0012	0.0047
Schistosoma mansoni	protein kinase C mu	0.0039	0.0716	0.1318
Echinococcus multilocularis	raf serine:threonine protein kinase	0.001	0.0012	0.0047
Brugia malayi	RhoGAP domain containing protein	0.001	0.0012	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0035	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0078	0.0312
Schistosoma mansoni	vav2	0.0011	0.0035	0.0065
Echinococcus granulosus	tissue type plasminogen activator	0.0013	0.0078	0.0304
Echinococcus multilocularis	protein kinase c eta type	0.001	0.0012	0.0047
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.001	0.0012	0.0048
Echinococcus granulosus	protein kinase c epsilon type	0.0022	0.0287	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0708	0.2851
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Echinococcus granulosus	N chimaerin	0.001	0.0012	0.0047
Echinococcus granulosus	protein kinase c eta type	0.001	0.0012	0.0047
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0039	0.0716	0.2882
Brugia malayi	protein kinase C3,putative	0.0104	0.2315	1
Schistosoma mansoni	protein kinase C	0.0012	0.0047	0.0086
Schistosoma mansoni	diacylglycerol kinase theta	0.001	0.0012	0.0022
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0039	0.0716	0.3092
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0287	0.0529
Trypanosoma cruzi	squalene monooxygenase, putative	0.0418	1	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0111	0.2484	1
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Schistosoma mansoni	memapsin-2 (A01 family)	0.0232	0.543	1
Brugia malayi	Pleckstrin Homology Domain	0.0011	0.0035	0.0153
Schistosoma mansoni	serine/threonine protein kinase	0.0011	0.002	0.0036
Echinococcus multilocularis	serine threonine protein kinase	0.0011	0.0033	0.0129
Brugia malayi	RhoGAP domain containing protein	0.001	0.0012	0.0051
Schistosoma mansoni	hypothetical protein	0.0013	0.0078	0.0143
Onchocerca volvulus		0.0013	0.0078	0.1059
Brugia malayi	Ras association domain family 1 isoform A	0.001	0.0012	0.0051
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0287	0.0529
Trypanosoma cruzi	squalene monooxygenase, putative	0.0418	1	1
Schistosoma mansoni	diacylglycerol kinase theta	0.001	0.0012	0.0022
Onchocerca volvulus		0.0012	0.0047	0.064
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.001	0.0012	0.0047
Schistosoma mansoni	atypical protein kinase C	0.0121	0.2717	0.5003
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0078	0.0335
Echinococcus multilocularis	Rac GTPase activating protein 1	0.001	0.0012	0.0047
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0012	0.0047	0.0184
Echinococcus multilocularis	N chimaerin	0.001	0.0012	0.0047
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.0013	0.0078	0.0312
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0022	0.0287	0.1128
Loa Loa (eye worm)	hypothetical protein	0.004	0.0732	0.2945
Echinococcus granulosus	raf serine:threonine protein kinase	0.001	0.0012	0.0047
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0029	0.0461	0.1857
Toxoplasma gondii	diacylglycerol kinase, putative	0.001	0.0012	0.153
Brugia malayi	RhoGEF domain containing protein	0.001	0.0012	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0453	0.1825
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0011	0.002	0.0077
Brugia malayi	diacylglycerol kinase	0.001	0.0012	0.0051
Echinococcus multilocularis	tissue type plasminogen activator	0.0013	0.0078	0.0304
Brugia malayi	Variant SH3 domain containing protein	0.001	0.0012	0.0051
Schistosoma mansoni	unc-13 (munc13)	0.0012	0.0047	0.0086
Loa Loa (eye worm)	RasGEF domain-containing protein	0.001	0.0012	0.0048
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0013	0.0078	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0012	0.0048
Echinococcus multilocularis	unc 13 (munc13)	0.0012	0.0047	0.0184
Brugia malayi	Protein kinase domain containing protein	0.0011	0.002	0.0085
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.001	0.0012	0.0048
Brugia malayi	Protein kinase c protein 2	0.0012	0.0055	0.0236
Brugia malayi	C1-like domain containing protein	0.0039	0.0716	0.3092
Echinococcus multilocularis	protein kinase c iota type	0.0114	0.2548	1
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.001	0.0012	0.0048
Echinococcus granulosus	Protein kinase C brain isozyme	0.0022	0.0287	0.1128
Loa Loa (eye worm)	raf kinase	0.001	0.0012	0.0048
Trichomonas vaginalis	AGC family protein kinase	0.0011	0.0021	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 100 uM	Cytotoxicity against human HuH7 cells assessed as reduction in cell proliferation	ChEMBL.	21543225

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: CHEMBL1778281

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1560928