TDR Targets

Basic information

Technical information

TDR Targets ID: 348581
Name: N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2 ,4-dichlorophenyl)ethylcarbamoyl]phenyl]-1,4- diazepane-1-carboxamide
MW: 645.019 | Formula: C32H36Cl3N5O3
H donors: 3 H acceptors: 3 LogP: 6.7 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(c1)Cl)C(=O)NCCc1ccc(cc1Cl)Cl
InChi: 1S/C32H36Cl3N5O3/c1-2-3-13-37-32(43)40-16-5-15-39(17-18-40)29-11-9-24(20-28(29)38-31(42)23-6-4-7-25(33)19-23)30(41)36-14-12-22-8-10-26(34)21-27(22)35/h4,6-11,19-21H,2-3,5,12-18H2,1H3,(H,36,41)(H,37,43)(H,38,42)
InChiKey: RTMMJYXHEDFVIR-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

N-butyl-4-[2-[[(3-chlorophenyl)-oxomethyl]amino]-4-[[2-(2,4-dichlorophenyl)ethylamino]-oxomethyl]phenyl]-1,4-diazepane-1-carboxamide
N-butyl-4-[2-[(3-chlorophenyl)carbonylamino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-X-C motif) receptor 3	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
Loa Loa (eye worm)	trypsin family protein	0.0627	0.0769	0.0764
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0627	0.0769	0.0769
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0627	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0627	0.0769	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0674	0.0866	0.0863
Brugia malayi	Protein kinase domain containing protein	0.1459	0.2483	0.2515
Onchocerca volvulus		0.0627	0.0769	0.0764
Onchocerca volvulus		0.0627	0.0769	0.0764
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0627	0.0769	0.0769
Toxoplasma gondii	PAN domain-containing protein	0.1767	0.3118	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0674	0.0866	0.0866
Schistosoma mansoni	hypothetical protein	0.1459	0.2483	0.2483
Trypanosoma cruzi	prolyl endopeptidase	0.0674	0.0866	0.3409
Echinococcus multilocularis	prolyl endopeptidase	0.0674	0.0866	0.0567
Onchocerca volvulus		0.0627	0.0769	0.0764
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.1459	0.2483	0.5
Brugia malayi	Trypsin family protein	0.0627	0.0769	0.0764
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0627	0.0769	0.0769
Brugia malayi	Trypsin family protein	0.5016	0.981	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0674	0.0866	0.0866
Brugia malayi	hypothetical protein	0.0627	0.0769	0.0764
Brugia malayi	Trypsin-like protease protein 5	0.0627	0.0769	0.0764
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Onchocerca volvulus		0.0352	0.0203	0.0186
Onchocerca volvulus		0.5016	0.981	1
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0603	0.0721	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.5016	0.981	1
Leishmania major	hypothetical protein, conserved	0.1459	0.2483	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Brugia malayi	Trypsin family protein	0.0627	0.0769	0.0764
Mycobacterium ulcerans	hypothetical protein	0.0627	0.0769	1
Schistosoma mansoni	hypothetical protein	0.0627	0.0769	0.0769
Schistosoma mansoni	hypothetical protein	0.0264	0.0021	0.0021
Toxoplasma gondii	PAN domain-containing protein	0.1767	0.3118	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0627	0.0769	0.0764
Trypanosoma cruzi	hypothetical protein, conserved	0.1459	0.2483	1
Echinococcus multilocularis	tissue type plasminogen activator	0.1459	0.2483	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.5016	0.981	0.981
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0674	0.0866	0.0863
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0671	0.0861	0.0861
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Brugia malayi	Trypsin family protein	0.0627	0.0769	0.0764
Onchocerca volvulus		0.0627	0.0769	0.0764
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.1459	0.2483	0.2515
Schistosoma mansoni	hypothetical protein	0.0627	0.0769	0.0769
Brugia malayi	prolyl oligopeptidase family protein	0.0674	0.0866	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0352	0.0203	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0627	0.0769	0.0764
Trypanosoma brucei	prolyl endopeptidase	0.0674	0.0866	1
Loa Loa (eye worm)	hypothetical protein	0.0627	0.0769	0.0764
Loa Loa (eye worm)	hypothetical protein	0.5016	0.981	1
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0674	0.0866	0.3409
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0268	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0627	0.0769	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0627	0.0769	0.0764
Onchocerca volvulus		0.0627	0.0769	0.0764
Plasmodium falciparum	cysteine repeat modular protein 1	0.1459	0.2483	0.5
Brugia malayi	Kringle domain containing protein	0.1459	0.2483	0.2515
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0627	0.0769	0.0769
Onchocerca volvulus		0.1459	0.2483	0.2515
Brugia malayi	Muscle positioning protein 4	0.0352	0.0203	0.0186
Onchocerca volvulus		0.4389	0.8518	0.8681
Loa Loa (eye worm)	TK/ROR protein kinase	0.1459	0.2483	0.2515
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Echinococcus granulosus	tissue type plasminogen activator	0.1459	0.2483	1
Toxoplasma gondii	kringle domain-containing protein	0.1459	0.2483	0.718
Schistosoma mansoni	cercarial elastase (S01 family)	0.0627	0.0769	0.0769
Echinococcus granulosus	prolyl endopeptidase	0.0674	0.0866	0.0567

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.05 uM	Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5	ChEMBL.	16213722
IC50 (functional)	= 0.05 uM	Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5	ChEMBL.	16213722

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

PubChem: 15605074

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 348581