TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 562.998 | Formula: C29H25ClF2N6O2
H donors: 2 H acceptors: 4 LogP: 3.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(/C=C\1/c2ccccc2N(CCC1(F)F)C(=O)c1ccc(cc1Cl)n1ccc(n1)C)NCc1cccc(n1)N
InChi: 1S/C29H25ClF2N6O2/c1-18-11-13-38(36-18)20-9-10-22(24(30)15-20)28(40)37-14-12-29(31,32)23(21-6-2-3-7-25(21)37)16-27(39)34-17-19-5-4-8-26(33)35-19/h2-11,13,15-16H,12,14,17H2,1H3,(H2,33,35)(H,34,39)/b23-16-
InChiKey: HLUSMHIRGMOTIA-KQWNVCNZSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	arginine vasopressin receptor 2	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 1A	Starlite/ChEMBL	References

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
Plasmodium falciparum	protoporphyrinogen oxidase	0.0044	0.003	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0011	0.5
Echinococcus granulosus	acetylcholinesterase	0.0141	0.0311	0.0311
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0057	0.0069	0.0069
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.0011	0.5
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0057	0.0069	0.0234
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0618	0.1684	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.003	0.0031
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0037	0.0011	0.0345
Echinococcus multilocularis	carboxylesterase 5A	0.0141	0.0311	0.0311
Echinococcus multilocularis	ubiquitin specific protease 41	0.0037	0.0011	0.0011
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0574	0.1559	1
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.003	0.0031
Brugia malayi	Serotonin receptor	0.0482	0.1293	0.1319
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0311	0.0317
Echinococcus granulosus	ubiquitin specific protease 41	0.0037	0.0011	0.0011
Leishmania major	UDP-galactopyranose mutase	0.0044	0.003	0.0052
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0057	0.0069	0.2218
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0037	0.0011	0.0011
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0057	0.0069	0.0069
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0037	0.0011	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0141	0.0311	0.0311
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.0069	0.007
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0034	0.0035
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0044	0.003	0.003
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.0011	0.5
Loa Loa (eye worm)	carboxylesterase	0.0141	0.0311	0.0317
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0055	0.0063	0.0063
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0044	0.003	0.5
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1351	0.3795	1
Onchocerca volvulus		0.0044	0.003	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0034	0.0034
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.003	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0141	0.0311	0.0311
Schistosoma mansoni	lipoxygenase	0.0055	0.0063	0.2019
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0044	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.003	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0044	0.003	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0044	0.003	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0044	0.003	0.0031
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.0011	0.0011
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.3506	1	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0044	0.003	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0044	0.003	0.0052
Loa Loa (eye worm)	hypothetical protein	0.3438	0.9805	1
Brugia malayi	Carboxylesterase family protein	0.0141	0.0311	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0011	0.0011
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0044	0.003	0.003
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1351	0.3795	1
Brugia malayi	hypothetical protein	0.0044	0.003	0.0031
Brugia malayi	putative malonyl-CoA decarboxylase	0.3438	0.9805	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0044	0.003	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0034	0.1103
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.0011	0.0011
Loa Loa (eye worm)	acetylcholinesterase 1	0.0141	0.0311	0.0317
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0053	0.0058	0.0059
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0044	0.003	0.5
Echinococcus granulosus	acetylcholinesterase	0.0141	0.0311	0.0311
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0057	0.0069	0.0253
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0044	0.003	0.0975
Schistosoma mansoni	amine oxidase	0.0044	0.003	0.0975
Schistosoma mansoni	amine oxidase	0.0044	0.003	0.0975
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0034	0.0034
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0044	0.003	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0034	0.1103
Brugia malayi	SWIRM domain containing protein	0.0044	0.003	0.0031
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.3438	0.9805	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0044	0.003	0.0052
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0037	0.0011	0.0011
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0037	0.0011	0.0011
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0044	0.003	0.5
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0057	0.0069	0.0234
Toxoplasma gondii	histone lysine-specific demethylase	0.0044	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0311	0.0317
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0044	0.003	0.003
Echinococcus multilocularis	acetylcholinesterase	0.0141	0.0311	0.0311
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0618	0.1684	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0044	0.003	0.003
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0037	0.0011	0.0345
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0037	0.0011	0.5
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1351	0.3795	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0141	0.0311	1
Echinococcus multilocularis		0.0044	0.003	0.003
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0057	0.0069	0.0154
Leishmania major	malonyl-coa decarboxylase-like protein	0.1351	0.3795	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0034	0.0034
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0055	0.0063	0.0063
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0034	0.0035
Brugia malayi	amine oxidase, flavin-containing family protein	0.0044	0.003	0.0031
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0034	0.0034
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0044	0.003	0.0975
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0034	0.1103
Brugia malayi	Carboxylesterase family protein	0.0141	0.0311	0.0317

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 10 nM	Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells	ChEMBL.	19321349
Ki (binding)	= 38 nM	Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells	ChEMBL.	19321349

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: CHEMBL474072

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 976284