TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 661.311 | Formula: C25H29I2NO4
H donors: 1 H acceptors: 2 LogP: 6.11 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCN(CCOc1c(I)cc(cc1I)C(=O)c1c(CCC(O)C)oc2c1cccc2)CC
InChi: 1S/C25H29I2NO4/c1-4-28(5-2)12-13-31-25-19(26)14-17(15-20(25)27)24(30)23-18-8-6-7-9-21(18)32-22(23)11-10-16(3)29/h6-9,14-16,29H,4-5,10-13H2,1-3H3
InChiKey: IIOUFGJTYMDOPR-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
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.008	0.166	0.1632
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.0619	0.1013
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.2791	0.2674
Echinococcus granulosus	lysine specific demethylase 5A	0.0043	0.0406	0.0645
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.0255	0.0384
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Echinococcus granulosus	GPCR family 2	0.0038	0.0255	0.0384
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.0255	0.0255
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0099	0.0065
Plasmodium vivax	flap endonuclease 1, putative	0.0031	0.0034	0.0109
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0099	0.0065
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.1792	0.1792
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.008	0.166	0.1632
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.1792	0.1764
Toxoplasma gondii	PHD-finger domain-containing protein	0.0035	0.0159	0.0517
Giardia lamblia	Kinase, PLK	0.0114	0.2791	0.9061
Brugia malayi	serine/threonine-protein kinase plk-2	0.0114	0.2791	0.2791
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0036	0.0193	0.0693
Schistosoma mansoni	hypothetical protein	0.0038	0.0255	0.0098
Loa Loa (eye worm)	hypothetical protein	0.012	0.3002	0.3002
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0159	0.0159
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0037	0.0229	0.0822
Schistosoma mansoni	hypothetical protein	0.0038	0.0255	0.0098
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0113	0.2742	0.2742
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.0255	0.0384
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0031	0.0034	0.0109
Mycobacterium ulcerans	glutaminase	0.033	1	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0035	0.0159	0.0217
Onchocerca volvulus		0.0037	0.0218	0.0224
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.3002	0.3002
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0114	0.2791	0.4771
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.2832	0.4842
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0114	0.2791	1
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0123	0.3077	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0255	0.0098
Loa Loa (eye worm)	Ulp1 protease	0.008	0.166	0.166
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0123	0.3077	0.3053
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0113	0.2742	0.4686
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.2041	0.1913
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.008	0.166	0.1525
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0678	0.0646
Echinococcus granulosus	geminin	0.0205	0.5813	1
Loa Loa (eye worm)	flap endonuclease-1	0.0031	0.0034	0.0034
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.0406	0.0251
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0558	0.0526
Echinococcus multilocularis	GPCR, family 2	0.0038	0.0255	0.0384
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.0255	0.0255
Loa Loa (eye worm)	glutaminase	0.033	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.3002	0.3002
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0114	0.2791	1
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Echinococcus multilocularis	peregrin	0.0035	0.0159	0.0217
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0123	0.3077	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.141	0.141
Loa Loa (eye worm)	hypothetical protein	0.006	0.0998	0.0998
Schistosoma mansoni	chromobox protein	0.0084	0.1792	0.1659
Schistosoma mansoni	kinase	0.0058	0.0919	0.0772
Echinococcus granulosus	peregrin	0.0035	0.0159	0.0217
Echinococcus granulosus	chromobox protein 1	0.0084	0.1792	0.3042
Giardia lamblia	PHD finger protein 15	0.0035	0.0159	0.0412
Brugia malayi	Bromodomain containing protein	0.0035	0.0159	0.0159
Brugia malayi	PHD-finger family protein	0.0035	0.0159	0.0159
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Trypanosoma cruzi	polo-like protein kinase, putative	0.0114	0.2791	1
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0123	0.3077	0.3053
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0558	0.0558
Echinococcus granulosus	chromobox protein 1	0.0084	0.1792	0.3042
Trypanosoma cruzi	hypothetical protein	0.008	0.166	0.5949
Loa Loa (eye worm)	glutaminase 2	0.033	1	1
Plasmodium falciparum	phd finger protein, putative	0.0035	0.0159	0.0517
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.008	0.166	0.166
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0113	0.2742	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.1731	0.1731
Echinococcus multilocularis	lysine specific demethylase 5A	0.0043	0.0406	0.0645
Trichomonas vaginalis	CAMK family protein kinase	0.0056	0.0869	0.0838
Trichomonas vaginalis	Sentrin-specific protease, putative	0.008	0.166	0.1632
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0113	0.2742	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1731	0.1731
Loa Loa (eye worm)	jmjC domain-containing protein	0.0043	0.0406	0.0406
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.0619	0.1013
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0123	0.3077	0.3053
Trichomonas vaginalis	glutaminase, putative	0.033	1	1
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0113	0.2742	0.4686
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0159	0.0517
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0114	0.2791	1
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0558	0.0526
Schistosoma mansoni	hypothetical protein	0.0205	0.5813	0.5745
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0113	0.2742	0.2625
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0255	0.0255
Toxoplasma gondii	PHD-finger domain-containing protein	0.0035	0.0159	0.0517
Echinococcus granulosus	sentrin specific protease 8	0.008	0.166	0.2815
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0039	0.0288	0.5
Brugia malayi	Flap endonuclease-1	0.0031	0.0034	0.0034
Schistosoma mansoni	hypothetical protein	0.0038	0.0255	0.0098
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0678	0.0646
Brugia malayi	Heterochromatin protein 1	0.0084	0.1792	0.1792
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.008	0.166	0.1632
Trypanosoma cruzi	polo-like protein kinase, putative	0.0114	0.2791	1
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0031	0.0034	0.0121
Loa Loa (eye worm)	PHD-finger family protein	0.0035	0.0159	0.0159
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.2791	0.2766
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.0406	0.0251
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.0678	0.197
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.0255	0.0384
Echinococcus multilocularis	chromobox protein 1	0.0084	0.1792	0.3042
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0113	0.2742	0.1523
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.1792	0.1764
Brugia malayi	jmjC domain containing protein	0.0115	0.2832	0.2832
Schistosoma mansoni	hypothetical protein	0.0205	0.5813	0.5745
Schistosoma mansoni	glutaminase	0.033	1	1
Schistosoma mansoni	chromobox protein	0.0084	0.1792	0.1659
Brugia malayi	chromobox protein homolog 3	0.0047	0.0558	0.0558
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0113	0.2742	0.9825
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0031	0.0034	0.0121
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0113	0.2742	0.9825
Schistosoma mansoni	hypothetical protein	0.0082	0.1731	0.1597
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0031	0.0034	0.0121
Brugia malayi	jmjC domain containing protein	0.0043	0.0406	0.0406
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0123	0.3077	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.3002	0.3002
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0074	0.1438	0.4676
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0558	0.1516
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0114	0.2791	0.2791
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0114	0.2791	0.4771
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0113	0.2742	0.9825
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0218	0.0218
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0113	0.2742	0.2742
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.0255	0.0384
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.2832	0.4842
Trichomonas vaginalis	CAMK family protein kinase	0.0056	0.0869	0.0838
Echinococcus granulosus	PHD finger protein rhinoceros	0.0035	0.0159	0.0217
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0123	0.3077	1
Plasmodium falciparum	flap endonuclease 1	0.0031	0.0034	0.0109
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.008	0.166	0.59
Trypanosoma brucei	polo-like protein kinase	0.0114	0.2791	1
Echinococcus multilocularis	chromobox protein 1	0.0084	0.1792	0.3042
Echinococcus multilocularis	sentrin specific protease 8	0.008	0.166	0.2815
Echinococcus multilocularis	geminin	0.0205	0.5813	1

Activities

Activity type	Assay description	Source	Reference
Drug metabolism (ADMET)	Drug metabolism assessed as recombinant CYP3A4 (unknown origin)-mediated compound formation treated with amiodarone at 1 uM after 5 to 45 mins by LC-MS/MS analysis	ChEMBL.	22328583
Drug metabolism (ADMET)	Drug metabolism in human liver microsomes assessed as CYP2J2-mediated compound formation treated with amiodarone at 1 uM after 5 to 45 mins by LC-MS/MS analysis	ChEMBL.	22328583
Drug metabolism (ADMET)	Drug metabolism assessed as recombinant CYP2J2 (unknown origin)-mediated compound formation treated with amiodarone at 1 uM after 5 to 45 mins by LC-MS/MS analysis	ChEMBL.	22328583

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: CHEMBL3526949

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 2072930