TDR Targets

Basic information

Technical information

TDR Targets ID: 1014165
Name: 3-(3-iodophenyl)-1-[(3R)-1-methyl-2-oxo-5-phe nyl-3H-1,4-benzodiazepin-3-yl]urea
MW: 510.327 | Formula: C23H19IN4O2
H donors: 2 H acceptors: 2 LogP: 4.08 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Ic1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
InChi: 1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m0/s1
InChiKey: VLKJKVMACAESPP-NRFANRHFSA-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-(3-iodophenyl)-1-[(3R)-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

Targets

Known targets for this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	gamma-secretase subunit aph-1	0.0485	0.1983	0.1983
Echinococcus multilocularis	protein jagged 1	0.0522	0.2247	0.033
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	animal heme peroxidase	0.1616	1	1
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Echinococcus multilocularis	protein jagged 2	0.0522	0.2247	0.033
Schistosoma mansoni	notch	0.0522	0.2247	0.2247
Brugia malayi	Animal haem peroxidase family protein	0.1616	1	1
Onchocerca volvulus	Dual oxidase homolog	0.1616	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.1616	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.1616	1	1
Brugia malayi	Animal haem peroxidase family protein	0.1616	1	1
Echinococcus multilocularis	slit 2 protein	0.0522	0.2247	0.033
Onchocerca volvulus	Peroxidasin homolog	0.1616	1	1
Schistosoma mansoni	notch	0.0522	0.2247	0.2247
Onchocerca volvulus		0.1616	1	1
Echinococcus granulosus	protein jagged 1	0.0522	0.2247	0.033
Schistosoma mansoni	notch	0.0522	0.2247	0.2247
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Echinococcus granulosus	protein jagged 2	0.0522	0.2247	0.033
Schistosoma mansoni	cell polarity protein	0.0522	0.2247	0.2247
Schistosoma mansoni	laminin gamma-3 chain	0.0522	0.2247	0.2247
Echinococcus granulosus	neurogenic locus notch protein	0.0522	0.2247	0.033
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Echinococcus granulosus	protein jagged 1	0.0522	0.2247	0.033
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Onchocerca volvulus		0.0522	0.2247	0.2247
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	Muscle positioning protein 4	0.0522	0.2247	0.2247
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Echinococcus multilocularis	protein jagged 1	0.0522	0.2247	0.033
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Schistosoma mansoni	peroxidasin	0.1616	1	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0522	0.2247	0.033
Echinococcus multilocularis	notch	0.0522	0.2247	0.033
Echinococcus multilocularis	neurogenic locus notch protein	0.0522	0.2247	0.033
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Schistosoma mansoni	slit	0.0522	0.2247	0.2247
Echinococcus multilocularis	neurogenic locus protein delta	0.0522	0.2247	0.033
Brugia malayi	Animal haem peroxidase family protein	0.1616	1	1
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	hypothetical protein	0.0525	0.2269	0.2269
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Schistosoma mansoni	notch	0.0522	0.2247	0.2247
Schistosoma mansoni	peroxidasin	0.1616	1	1
Echinococcus granulosus	neurogenic locus protein delta	0.0522	0.2247	0.033
Onchocerca volvulus	Chorion peroxidase homolog	0.1616	1	1
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0522	0.2247	0.2247
Onchocerca volvulus		0.1616	1	1
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	animal heme peroxidase	0.1616	1	1
Brugia malayi	notch-like transmembrane receptor	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	Cadherin domain containing protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0525	0.2269	0.2269
Echinococcus multilocularis	neurogenic locus notch protein	0.0522	0.2247	0.033
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	Calcium binding EGF domain containing protein	0.0522	0.2247	0.2247
Onchocerca volvulus	Putative cubilin	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	Peroxidasin	0.1616	1	1
Echinococcus granulosus	peroxidasin	0.1616	1	1
Onchocerca volvulus	Peroxidase homolog	0.1616	1	1
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Echinococcus multilocularis	neurogenic locus protein delta	0.0522	0.2247	0.033
Onchocerca volvulus		0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Echinococcus granulosus	neurogenic locus notch protein	0.0522	0.2247	0.033
Onchocerca volvulus		0.0522	0.2247	0.2247
Brugia malayi	Calcium binding EGF domain containing protein	0.0522	0.2247	0.2247
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0522	0.2247	0.033
Onchocerca volvulus	Peroxidase homolog	0.1616	1	1
Onchocerca volvulus	Neurogenic locus notch homolog	0.0522	0.2247	0.2247
Echinococcus multilocularis	peroxidasin	0.1616	1	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0522	0.2247	0.033
Schistosoma mansoni	septate junction protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	Delta serrate ligand family protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Onchocerca volvulus	Peroxidasin homolog	0.1616	1	1
Echinococcus multilocularis	neural cadherin	0.0522	0.2247	0.033
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Brugia malayi	GCC2 and GCC3 family protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Giardia lamblia	High cysteine protein	0.0522	0.2247	0.5
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0485	0.1983	0.1983
Loa Loa (eye worm)	blistered cuticle protein 3	0.1616	1	1
Loa Loa (eye worm)	Notch2	0.0522	0.2247	0.2247
Schistosoma mansoni	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Onchocerca volvulus		0.0522	0.2247	0.2247
Schistosoma mansoni	notch	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	notch protein	0.0522	0.2247	0.2247
Brugia malayi	EGF-like domain containing protein	0.0522	0.2247	0.2247
Onchocerca volvulus	Slit protein homolog	0.0522	0.2247	0.2247
Echinococcus granulosus	slit 2 protein	0.0522	0.2247	0.033
Brugia malayi	Animal haem peroxidase family protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Brugia malayi	Blistered cuticle protein 3	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Echinococcus granulosus	delta-like protein 1	0.0522	0.2247	0.033
Echinococcus granulosus	notch	0.0522	0.2247	0.033
Onchocerca volvulus		0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0522	0.2247	0.2247
Brugia malayi	sulfakinin receptor protein	0.0525	0.2269	0.2269
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Echinococcus granulosus	neural cadherin	0.0522	0.2247	0.033
Echinococcus granulosus	fibropellin Ia	0.0522	0.2247	0.033
Brugia malayi	Calcium binding EGF domain containing protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1
Toxoplasma gondii	EGF family domain-containing protein	0.0522	0.2247	0.5
Echinococcus granulosus	protein jagged 2	0.0522	0.2247	0.033
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0485	0.1983	0.1983
Schistosoma mansoni	notch	0.0522	0.2247	0.2247
Brugia malayi	Animal haem peroxidase family protein	0.1616	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0522	0.2247	0.2247
Brugia malayi	Cadherin domain containing protein	0.0522	0.2247	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Echinococcus multilocularis	fibropellin Ia	0.0522	0.2247	0.033
Loa Loa (eye worm)	hypothetical protein	0.0522	0.2247	0.2247
Onchocerca volvulus		0.1616	1	1
Loa Loa (eye worm)	hypothetical protein	0.1616	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antagonist activity at human CCK2 receptor expressed in CHO cells assessed as inhibition of CCK8-stimulated intracellular calcium response preincubated for 100 seconds before CCK8 challenge	ChEMBL.	19271701
Activity (functional)		Agonist activity at human CCK1 receptor expressed in CHO cells assessed as stimulation of intracellular calcium response	ChEMBL.	19271701
Activity (functional)		Agonist activity at human CCK2 receptor expressed in CHO cells assessed as stimulation of intracellular calcium response	ChEMBL.	19271701
Activity (binding)		Induction of receptor internalization in YFP-tagged human CCK2 receptor expressed in CHO cells at 100 nM after 90 mins	ChEMBL.	19271701
Activity (functional)		Antagonist activity at human CCK1 receptor expressed in CHO cells assessed as inhibition of CCK8-stimulated intracellular calcium response preincubated for 100 seconds before CCK8 challenge	ChEMBL.	19271701
IC50 (binding)	= 0.0069 uM	Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor	ChEMBL.	8277510
IC50 (binding)	= 0.8 uM	Inhibition of binding of [125I]-CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue	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: CHEMBL515268

Bibliographic References

2 literature references were 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 1014165