TDR Targets

Basic information

Technical information

TDR Targets ID: 338377
Name: 3-[8-[4-anilino-5-[(2,4-dichlorophenoxy)methy l]-1,2,4-triazol-3-yl]octyl]-5-[(2,4-dichloro phenoxy)methyl]-N-phenyl-1,2,4-triazol-4-amin e
MW: 780.573 | Formula: C38H38Cl4N8O2
H donors: 2 H acceptors: 4 LogP: 11.56 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(c(c1)Cl)OCc1nnc(n1Nc1ccccc1)CCCCCCCCc1nnc(n1Nc1ccccc1)COc1ccc(cc1Cl)Cl
InChi: 1S/C38H38Cl4N8O2/c39-27-19-21-33(31(41)23-27)51-25-37-45-43-35(49(37)47-29-13-7-5-8-14-29)17-11-3-1-2-4-12-18-36-44-46-38(50(36)48-30-15-9-6-10-16-30)26-52-34-22-20-28(40)24-32(34)42/h5-10,13-16,19-24,47-48H,1-4,11-12,17-18,25-26H2
InChiKey: VCMQJXCLTUZMHR-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

3-[(2,4-dichlorophenoxy)methyl]-5-[8-[5-[(2,4-dichlorophenoxy)methyl]-4-phenylazanyl-1,2,4-triazol-3-yl]octyl]-N-phenyl-1,2,4-triazol-4-amine
[3-[8-[4-anilino-5-[(2,4-dichlorophenoxy)methyl]-1,2,4-triazol-3-yl]octyl]-5-[(2,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]-phenyl-amine
3-[(2,4-dichlorophenoxy)methyl]-5-[8-[5-[(2,4-dichlorophenoxy)methyl]-4-(phenylamino)-1,2,4-triazol-3-yl]octyl]-N-phenyl-1,2,4-triazol-4-amine
[3-[(2,4-dichlorophenoxy)methyl]-5-[8-[5-[(2,4-dichlorophenoxy)methyl]-4-(phenylamino)-1,2,4-triazol-3-yl]octyl]-1,2,4-triazol-4-yl]-phenyl-amine
4H-1,2,4-Triazol-4-amine, 3,3'-(1,8-octanediyl)bis[5-[(2,4-dichlorophenoxy)methyl]- N-phenyl-
NSC697169
NCI60_034638
AIDS-152586
AIDS152586
N-(3-(8-(4-Anilino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)octyl)-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-4-yl)-N-phenylamine

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
Brugia malayi	Carboxylesterase family protein	0.0291	0.6889	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Schistosoma mansoni	transient receptor potential channel	0.0063	0.1186	0.1186
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1999	0.2901
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0831	0.0831
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.2602	0.3778
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0415	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0291	0.6889	0.6889
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.073	0.073
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0064	0.0064
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0064	0.5
Toxoplasma gondii	exonuclease III APE	0.0019	0.0064	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0049	0.0831	0.0831
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0866	0.1257
Echinococcus multilocularis	transient receptor potential gamma protein	0.0096	0.1999	0.1999
Brugia malayi	Carboxylesterase family protein	0.0049	0.0831	0.1206
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.073	0.106
Schistosoma mansoni	ap endonuclease	0.0019	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0866	0.1257
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0036	0.0492	0.0492
Mycobacterium ulcerans	glutaminase	0.0277	0.6544	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1106	0.1606
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0064	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0064	0.0064
Loa Loa (eye worm)	carboxylesterase	0.0291	0.6889	1
Echinococcus multilocularis	transient receptor potential ion channel A	0.0093	0.1919	0.1919
Trichomonas vaginalis	spcc417.12 protein, putative	0.0049	0.0831	0.1183
Echinococcus multilocularis	serotonin receptor	0.0138	0.3052	0.3052
Brugia malayi	MH2 domain containing protein	0.012	0.2602	0.3778
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0049	0.0831	0.1183
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0412	0.0598
Echinococcus granulosus	para nitrobenzyl esterase	0.0049	0.0831	0.0831
Schistosoma mansoni	transient receptor potential channel 4	0.0096	0.1999	0.1999
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0064	0.5
Onchocerca volvulus		0.0049	0.0831	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0291	0.6889	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0049	0.0831	0.0831
Loa Loa (eye worm)	glutaminase	0.0277	0.6544	0.95
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.073	0.073
Echinococcus multilocularis	serotonin receptor	0.0138	0.3052	0.3052
Echinococcus multilocularis	acetylcholinesterase	0.0291	0.6889	0.6889
Schistosoma mansoni	acetylcholinesterase	0.0049	0.0831	0.0831
Echinococcus granulosus	short transient receptor potential channel 6	0.0063	0.1186	0.1186
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Echinococcus multilocularis	neuroligin	0.0049	0.0831	0.0831
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.073	0.073
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0049	0.0831	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Echinococcus multilocularis	para nitrobenzyl esterase	0.0049	0.0831	0.0831
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0138	0.3052	0.3052
Loa Loa (eye worm)	hypothetical protein	0.0291	0.6889	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0138	0.3052	0.3052
Echinococcus multilocularis	acetylcholinesterase	0.0291	0.6889	0.6889
Trichomonas vaginalis	glutaminase, putative	0.0277	0.6544	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0064	0.0064
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0866	0.1257
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0049	0.0831	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0492	0.0714
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0064	0.5
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0064	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0866	0.1257
Schistosoma mansoni	glutaminase	0.0277	0.6544	0.6544
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Echinococcus granulosus	acetylcholinesterase	0.0291	0.6889	0.6889
Echinococcus multilocularis	short transient receptor potential channel 6	0.0063	0.1186	0.1186
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.073	0.106
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0465	0.0675
Schistosoma mansoni	gliotactin	0.0049	0.0831	0.0831
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0064	0.5
Loa Loa (eye worm)	glutaminase 2	0.0277	0.6544	0.95
Schistosoma mansoni	hypothetical protein	0.0035	0.0465	0.0465
Schistosoma mansoni	transient receptor potential channel	0.0096	0.1999	0.1999
Brugia malayi	Carboxylesterase family protein	0.0049	0.0831	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3052	0.443
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.073	0.073
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Brugia malayi	glutaminase DH11.1	0.0277	0.6544	0.95
Brugia malayi	hypothetical protein	0.0049	0.0831	0.1206
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.073	0.073
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0064	0.5
Brugia malayi	Carboxylesterase family protein	0.0291	0.6889	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0049	0.0831	1
Echinococcus multilocularis	carboxylesterase 5A	0.0291	0.6889	0.6889
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0831	0.0831
Echinococcus granulosus	short transient receptor potential channel 6	0.0063	0.1186	0.1186
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.073	0.073
Loa Loa (eye worm)	carboxylesterase	0.0049	0.0831	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0831	0.1206
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.073	0.073
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0831	1
Schistosoma mansoni	transient receptor potential channel	0.0063	0.1186	0.1186
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0831	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3052	0.443
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0064	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0415	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0049	0.0831	0.1183
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0064	0.0093
Echinococcus granulosus	carboxylesterase 5A	0.0291	0.6889	0.6889
Brugia malayi	Transient-receptor-potential like protein	0.0036	0.0492	0.0714
Onchocerca volvulus		0.0049	0.0831	0.5
Brugia malayi	Carboxylesterase family protein	0.0049	0.0831	0.1206
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0049	0.0831	0.0831
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0831	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0064	0.5
Onchocerca volvulus		0.0049	0.0831	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0465	0.0675
Onchocerca volvulus		0.0049	0.0831	0.5
Echinococcus granulosus	neuroligin	0.0049	0.0831	0.0831
Brugia malayi	Carboxylesterase family protein	0.0049	0.0831	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0291	0.6889	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0049	0.0831	0.0831
Echinococcus multilocularis	short transient receptor potential channel 6	0.0063	0.1186	0.1186
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.2602	0.3778
Echinococcus granulosus	acetylcholinesterase	0.0291	0.6889	0.6889
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0064	0.5
Echinococcus granulosus	transient receptor potential gamma protein	0.0096	0.1999	0.1999
Echinococcus granulosus	transient receptor potential ion channel A	0.0093	0.1919	0.1919
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0064	0.5
Echinococcus granulosus	TRP transient receptor potential channel	0.0036	0.0492	0.0492
Loa Loa (eye worm)	carboxylesterase	0.0049	0.0831	0.1206
Onchocerca volvulus		0.0049	0.0831	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Affinity (binding)	= 68 %	Affinity against human adrenomedullin receptor	ChEMBL.	15943480
Affinity (binding)	= 68 %	Affinity against human adrenomedullin receptor	ChEMBL.	15943480
GI50 (functional)	-5.652	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.612	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.003	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.944	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.928	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.822	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.76	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.735	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.731	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.71	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL363569
PubChem: 394051

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 338377