TDR Targets

Basic information

Technical information

TDR Targets ID: 233593
Name: 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazep in-3-yl)-3-(3-nitrophenyl)urea
MW: 429.428 | Formula: C23H19N5O4
H donors: 2 H acceptors: 4 LogP: 3.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)Nc1cccc(c1)[N+](=O)[O-]
InChi: 1S/C23H19N5O4/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)29)26-23(30)24-16-10-7-11-17(14-16)28(31)32/h2-14,21H,1H3,(H2,24,26,30)
InChiKey: YGXNEKGXSLNWFW-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

1-(2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Cholecystokinin A receptor	Starlite/ChEMBL	References
Homo sapiens	cholecystokinin B receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882
Brugia malayi	sulfakinin receptor protein	Get druggable targets OG5_132882	All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	rhodopsin orphan GPCR	Cholecystokinin A receptor	444 aa	363 aa	19.6 %
Schistosoma japonicum	FMRFamide receptor, putative	Cholecystokinin A receptor	444 aa	363 aa	21.2 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Cholecystokinin A receptor	444 aa	379 aa	24.8 %
Echinococcus multilocularis	neuropeptides capa receptor	Cholecystokinin A receptor	444 aa	400 aa	21.0 %
Schistosoma mansoni	amine GPCR	Cholecystokinin A receptor	444 aa	412 aa	26.2 %
Echinococcus granulosus	orexin receptor type 2	Cholecystokinin A receptor	444 aa	366 aa	23.5 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cholecystokinin A receptor	444 aa	362 aa	28.2 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	444 aa	396 aa	23.5 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	444 aa	396 aa	23.2 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Cholecystokinin A receptor	444 aa	380 aa	24.2 %
Echinococcus multilocularis	orexin receptor type 2	Cholecystokinin A receptor	444 aa	362 aa	22.4 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Cholecystokinin A receptor	444 aa	383 aa	21.7 %
Echinococcus multilocularis	serotonin receptor	Cholecystokinin A receptor	444 aa	468 aa	22.4 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Cholecystokinin A receptor	444 aa	395 aa	24.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cholecystokinin A receptor	444 aa	364 aa	28.6 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin A receptor	444 aa	374 aa	24.6 %
Onchocerca volvulus		Cholecystokinin A receptor	444 aa	385 aa	28.6 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	444 aa	403 aa	24.1 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	444 aa	399 aa	23.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0049	0.0924	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Brugia malayi	Trypsin family protein	0.0124	0.4145	0.4145
Onchocerca volvulus		0.0124	0.4145	0.5
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.003	0.0101	0.0243
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0049	0.0924	0.2036
Echinococcus multilocularis	enteropeptidase	0.0124	0.4145	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Onchocerca volvulus		0.0124	0.4145	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0049	0.0924	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0049	0.0924	0.223
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.003	0.0101	0.0101
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0049	0.0924	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Brugia malayi	Trypsin family protein	0.0124	0.4145	0.4145
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Echinococcus granulosus	transmembrane protease serine 3	0.0124	0.4145	1
Onchocerca volvulus		0.0124	0.4145	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.004	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Mycobacterium ulcerans	hypothetical protein	0.0124	0.4145	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.004	0.0547	0.0547
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0101	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0124	0.4145	0.4145
Echinococcus multilocularis	transmembrane protease serine 3	0.0124	0.4145	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.003	0.0101	0.5
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.003	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.003	0.0101	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Onchocerca volvulus		0.0124	0.4145	0.5
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.003	0.0101	0.0243
Brugia malayi	Trypsin family protein	0.0124	0.4145	0.4145
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0124	0.4145	1
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.003	0.0101	0.5
Echinococcus granulosus	glycoprotein Antigen 5	0.0124	0.4145	1
Brugia malayi	sulfakinin receptor protein	0.0261	1	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0124	0.4145	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.003	0.0101	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0101	0.0101
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0124	0.4145	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.003	0.0101	0.5
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0124	0.4145	0.4145
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0547	0.0547
Echinococcus granulosus	enteropeptidase	0.0124	0.4145	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0124	0.4145	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	hypothetical protein	0.0124	0.4145	1
Brugia malayi	Trypsin family protein	0.0124	0.4145	0.4145
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.004	0.0547	0.0547
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Schistosoma mansoni	hypothetical protein	0.0124	0.4145	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0124	0.4145	1
Brugia malayi	hypothetical protein	0.0124	0.4145	0.4145
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0049	0.0924	0.2036
Onchocerca volvulus		0.0124	0.4145	0.5
Loa Loa (eye worm)	trypsin family protein	0.0124	0.4145	0.4145
Loa Loa (eye worm)	hypothetical protein	0.0124	0.4145	0.4145
Onchocerca volvulus		0.0124	0.4145	0.5
Echinococcus multilocularis	Mastin	0.0124	0.4145	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0049	0.0924	0.223
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.003	0.0101	0.5
Echinococcus granulosus	Mastin	0.0124	0.4145	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0124	0.4145	1
Loa Loa (eye worm)	hypothetical protein	0.0261	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.011 uM	Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor	ChEMBL.	8277510
IC50 (binding)	= 0.011 uM	Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor	ChEMBL.	8277510
IC50 (binding)	= 0.034 uM	Inhibition of binding of [125I]-CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue	ChEMBL.	8277510
IC50 (binding)	= 0.034 uM	Inhibition of binding of [125I]-CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue	ChEMBL.	8277510
Selectivity ratio (binding)	= 3	Selectivity ratio between CCK-B and CCK-A receptor	ChEMBL.	8277510

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: CHEMBL334592
PubChem: 10455303

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 233593