TDR Targets

Basic information

Technical information

TDR Targets ID: 150821
Name: N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4 -dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phe nylacetamide
MW: 571.668 | Formula: C35H33N5O3
H donors: 1 H acceptors: 4 LogP: 5.83 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C1C(Cc2n[nH]c3c2cccc3)C(=O)N(c2c(N1CC(=O)N(C(C)(C)C)c1ccccc1)cccc2)c1ccccc1
InChi: 1S/C35H33N5O3/c1-35(2,3)40(25-16-8-5-9-17-25)32(41)23-38-30-20-12-13-21-31(30)39(24-14-6-4-7-15-24)34(43)27(33(38)42)22-29-26-18-10-11-19-28(26)36-37-29/h4-21,27H,22-23H2,1-3H3,(H,36,37)
InChiKey: QZFBYNPTVXYUII-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-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenyl-acetamide
N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenyl-ethanamide
N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-diketo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenyl-acetamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	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 granulosus	rhodopsin orphan GPCR	cholecystokinin A receptor	428 aa	373 aa	19.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	pyruvate kinase	0.0477	0.0939	0.0939
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0477	0.0939	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0085	0.09
Mycobacterium ulcerans	pyruvate kinase	0.0477	0.0939	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.1069	0.2153	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0031	0.0031
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.4898	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Loa Loa (eye worm)	hypothetical protein	0.0333	0.0644	0.0644
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.4898	1	1
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.1069	0.2153	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0477	0.0939	0.4133
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Toxoplasma gondii	pyruvate kinase PyKII	0.0245	0.0463	0.1832
Trichomonas vaginalis	conserved hypothetical protein	0.1069	0.2153	1
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.4898	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Entamoeba histolytica	hypothetical protein	0.0116	0.02	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0063	0.0063
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0063	0.0063
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0116	0.02	0.02
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0477	0.0939	1
Onchocerca volvulus		0.1069	0.2153	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.02	0.02
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.02	0.02
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0031	0.0031
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.1069	0.2153	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Schistosoma mansoni	hypothetical protein	0.0116	0.02	0.02
Echinococcus granulosus	pyruvate kinase	0.0245	0.0463	0.0463
Echinococcus multilocularis	pyruvate kinase	0.0477	0.0939	0.0939
Echinococcus granulosus	pyruvate kinase	0.0477	0.0939	0.0939
Schistosoma mansoni	pyruvate kinase	0.0477	0.0939	0.0939
Entamoeba histolytica	hypothetical protein	0.0116	0.02	0.0927
Leishmania major	pyruvate kinase	0.0477	0.0939	1
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.1069	0.2153	1
Echinococcus multilocularis	pyruvate kinase	0.0245	0.0463	0.0463
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0085	0.09
Brugia malayi	hypothetical protein	0.0116	0.02	0.02
Loa Loa (eye worm)	hypothetical protein	0.1069	0.2153	0.2153
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0085	0.09
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0477	0.0939	0.0939
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Schistosoma mansoni	pyruvate kinase	0.0245	0.0463	0.0463
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.1069	0.2153	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0085	0.0085
Brugia malayi	sulfakinin receptor protein	0.0269	0.0513	0.0513
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.1069	0.2153	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0085	0.09
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0144	0.0257	0.0257
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.1069	0.2153	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0085	0.0085
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.1069	0.2153	0.2153
Trypanosoma brucei	pyruvate kinase 1	0.0477	0.0939	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0116	0.02	0.02
Brugia malayi	MH2 domain containing protein	0.0116	0.02	0.02
Giardia lamblia	Serine peptidase, putative	0.1069	0.2153	1
Entamoeba histolytica	hypothetical protein	0.0116	0.02	0.0927
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0477	0.0939	0.4363
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.1069	0.2153	0.2153
Brugia malayi	hypothetical protein	0.0269	0.0513	0.0513
Giardia lamblia	Pyruvate kinase	0.0477	0.0939	0.4363
Entamoeba histolytica	hypothetical protein	0.0116	0.02	0.0927
Echinococcus multilocularis	pyruvate kinase	0.0377	0.0733	0.0733
Chlamydia trachomatis	pyruvate kinase	0.0477	0.0939	0.5
Schistosoma mansoni	pyruvate kinase	0.0477	0.0939	0.0939
Loa Loa (eye worm)	hypothetical protein	0.4898	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.1069	0.2153	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.1069	0.2153	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0085	0.09
Loa Loa (eye worm)	hypothetical protein	0.0269	0.0513	0.0513
Loa Loa (eye worm)	pyruvate kinase	0.0477	0.0939	0.0939
Loa Loa (eye worm)	pyruvate kinase	0.0477	0.0939	0.0939
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Trypanosoma brucei	pyruvate kinase 1, putative	0.0477	0.0939	1
Trichomonas vaginalis	conserved hypothetical protein	0.1069	0.2153	1
Loa Loa (eye worm)	hypothetical protein	0.0477	0.0939	0.0939
Schistosoma mansoni	transcription factor LCR-F1	0.0116	0.02	0.02
Loa Loa (eye worm)	pyruvate kinase-PB	0.0333	0.0644	0.0644
Echinococcus multilocularis	pyruvate kinase	0.0477	0.0939	0.0939
Brugia malayi	Serine protease Z688.6 precursor	0.1069	0.2153	0.2153
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0063	0.0063
Brugia malayi	Serine protease Z688.6 precursor	0.1069	0.2153	0.2153
Schistosoma mansoni	hypothetical protein	0.0034	0.0031	0.0031
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.1069	0.2153	0.2153
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0477	0.0939	0.0939
Loa Loa (eye worm)	pyruvate kinase	0.0101	0.0168	0.0168
Trichomonas vaginalis	pyruvate kinase, putative	0.0477	0.0939	0.4363
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0477	0.0939	0.4363
Echinococcus multilocularis	pyruvate kinase	0.0245	0.0463	0.0463
Brugia malayi	pyruvate kinase, muscle isozyme	0.0101	0.0168	0.0168
Echinococcus multilocularis	pyruvate kinase	0.0245	0.0463	0.0463
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.1069	0.2153	1
Giardia lamblia	Thymus-specific serine protease precursor	0.1069	0.2153	1
Loa Loa (eye worm)	hypothetical protein	0.4898	1	1
Echinococcus granulosus	pyruvate kinase	0.0477	0.0939	0.0939
Brugia malayi	pyruvate kinase	0.0101	0.0168	0.0168
Plasmodium vivax	pyruvate kinase, putative	0.0477	0.0939	1
Loa Loa (eye worm)	hypothetical protein	0.4898	1	1
Plasmodium falciparum	pyruvate kinase	0.0477	0.0939	1
Echinococcus granulosus	pyruvate kinase	0.0245	0.0463	0.0463
Giardia lamblia	Pyruvate kinase	0.0245	0.0463	0.2153
Leishmania major	pyruvate kinase	0.0477	0.0939	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0063	0.0063
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0085	0.0085
Trichomonas vaginalis	pyruvate kinase, putative	0.0477	0.0939	0.4363
Echinococcus granulosus	pyruvate kinase	0.0245	0.0463	0.0463
Entamoeba histolytica	pyruvate kinase, putative	0.0333	0.0644	0.2989
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.1069	0.2153	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 110 nM	In vitro functional agonist activity in the isolated guinea pig gall bladder, concentration at which 50% of the maximal contraction observed was reported.	ChEMBL.	9276016
IC50 (binding)	= -6.05	In vitro for binding affinity against human cholecystokinin type A receptor.	ChEMBL.	9276016
Log IC50 (binding)	= 6.05	In vitro for binding affinity against human cholecystokinin type A receptor.	ChEMBL.	9276016
Max (functional)	= 90 %	In vitro functional efficacy relative to CCK-8 in inducing contraction of the isolated guinea pig gallbladder (GPGB) at a 1 microM concentration.	ChEMBL.	9276016

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: CHEMBL431451
PubChem: 10674604

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 150821