TDR Targets

Basic information

Technical information

TDR Targets ID: 70969
Name: 2-amino-N-[5-(6,11-dihydropyrrolo[2,1-c][1,4] benzodiazepine-5-carbonyl)pyridin-2-yl]benzam ide
MW: 423.467 | Formula: C25H21N5O2
H donors: 2 H acceptors: 3 LogP: 2.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1N)Nc1ccc(cn1)C(=O)N1Cc2cccn2Cc2c1cccc2
InChi: 1S/C25H21N5O2/c26-21-9-3-2-8-20(21)24(31)28-23-12-11-17(14-27-23)25(32)30-16-19-7-5-13-29(19)15-18-6-1-4-10-22(18)30/h1-14H,15-16,26H2,(H,27,28,31)
InChiKey: HEYUXQMTFZWCKO-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

2-amino-N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridyl]benzamide
2-amino-N-[5-[6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl(oxo)methyl]-2-pyridyl]benzamide
2-azanyl-N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ylcarbonyl)pyridin-2-yl]benzamide
2-amino-N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-oxomethyl)-2-pyridyl]benzamide
2-amino-N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ylcarbonyl)pyridin-2-yl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Vasopressin V2 receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Vasopressin V2 receptor	371 aa	309 aa	21.0 %
Onchocerca volvulus	Phospholipase d-related homolog	Vasopressin V2 receptor	371 aa	336 aa	19.0 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Vasopressin V2 receptor	371 aa	332 aa	24.1 %
Echinococcus granulosus	allatostatin A receptor	Vasopressin V2 receptor	371 aa	361 aa	23.8 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	314 aa	21.3 %
Echinococcus granulosus	neuropeptide receptor	Vasopressin V2 receptor	371 aa	301 aa	22.9 %
Echinococcus multilocularis	neuropeptide receptor	Vasopressin V2 receptor	371 aa	301 aa	22.6 %
Schistosoma mansoni	adenoreceptor	Vasopressin V2 receptor	371 aa	317 aa	26.2 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Vasopressin V2 receptor	371 aa	382 aa	22.5 %
Brugia malayi	GnHR receptor homolog	Vasopressin V2 receptor	371 aa	304 aa	22.4 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	310 aa	20.3 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	315 aa	22.5 %
Echinococcus multilocularis	allatostatin A receptor	Vasopressin V2 receptor	371 aa	362 aa	23.5 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	331 aa	21.4 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Vasopressin V2 receptor	371 aa	357 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	ctsf protein	0.0849	0.321	0.2488
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.058	0.0961	0.2995
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Brugia malayi	cathepsin L-like precursor	0.058	0.0961	0.0961
Plasmodium vivax	vivapain-2	0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Brugia malayi	Cathepsin L-like precursor	0.0849	0.321	0.321
Trypanosoma cruzi	cysteine peptidase, putative	0.1183	0.6006	0.6006
Leishmania major	cathepsin L-like protease	0.0849	0.321	0.3739
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0849	0.321	0.321
Onchocerca volvulus	Cathepsin F homolog	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0849	0.321	0.321
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0649	0.154	0.154
Brugia malayi	Cathepsin L-like precursor	0.0849	0.321	0.321
Schistosoma mansoni	cathepsin F (C01 family)	0.0849	0.321	0.321
Loa Loa (eye worm)	cysteine protease	0.0849	0.321	0.2488
Echinococcus multilocularis	cathepsin L cysteine protease	0.0849	0.321	0.321
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0849	0.321	1
Leishmania major	cathepsin L-like protease	0.0849	0.321	0.3739
Brugia malayi	Papain family cysteine protease containing protein	0.0849	0.321	0.321
Entamoeba histolytica	cysteine proteinase, putative	0.058	0.0961	0.2995
Onchocerca volvulus		0.0849	0.321	1
Leishmania major	cathepsin L-like protease	0.1183	0.6006	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Giardia lamblia	Cathepsin B precursor	0.0649	0.154	0.5
Onchocerca volvulus		0.0849	0.321	1
Onchocerca volvulus		0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Giardia lamblia	Cathepsin B precursor	0.0649	0.154	0.5
Echinococcus granulosus	cathepsin l1	0.058	0.0961	0.0961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Schistosoma mansoni	cathepsin F (C01 family)	0.058	0.0961	0.0961
Trypanosoma cruzi	cysteine peptidase, putative	0.1183	0.6006	0.6006
Leishmania major	cysteine peptidase A (CPA)	0.0849	0.321	0.3739
Plasmodium vivax	vivapain-2	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Leishmania major	cathepsin L-like protease	0.1183	0.6006	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0849	0.321	0.321
Loa Loa (eye worm)	fibroinase	0.0849	0.321	0.2488
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0649	0.154	0.4797
Echinococcus multilocularis	cathepsin b	0.1661	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Leishmania major	cathepsin L-like protease	0.1183	0.6006	1
Leishmania major	cathepsin L-like protease	0.0849	0.321	0.3739
Onchocerca volvulus		0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Loa Loa (eye worm)	hypothetical protein	0.0849	0.321	0.2488
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Onchocerca volvulus	Cathepsin L homolog	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Entamoeba histolytica	cysteine proteinase, putative	0.0849	0.321	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.058	0.0961	0.0961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0849	0.321	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0849	0.321	0.321
Brugia malayi	Cathepsin L-like precursor	0.0849	0.321	0.321
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0849	0.321	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0849	0.321	0.2488
Trypanosoma cruzi	major cysteine proteinase, putative	0.053	0.0548	0.0548
Trypanosoma cruzi	cysteine peptidase, putative	0.1183	0.6006	0.6006
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.058	0.0961	0.2995
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1661	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Echinococcus multilocularis	cathepsin b	0.1661	1	1
Brugia malayi	Cathepsin L-like precursor	0.0849	0.321	0.321
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0849	0.321	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1661	1	1
Onchocerca volvulus		0.0849	0.321	1
Echinococcus granulosus	cathepsin b	0.1661	1	1
Loa Loa (eye worm)	hypothetical protein	0.1661	1	1
Echinococcus granulosus	cathepsin l1	0.0849	0.321	0.321
Echinococcus granulosus	cathepsin b	0.1661	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1661	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1661	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0649	0.154	0.2564
Brugia malayi	Cathepsin L-like precursor	0.058	0.0961	0.0961
Onchocerca volvulus		0.0849	0.321	1
Entamoeba histolytica	cysteine proteinase, putative	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Echinococcus multilocularis	cysteine protease	0.0849	0.321	0.321
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Giardia lamblia	Cathepsin B precursor	0.0649	0.154	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0849	0.321	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0849	0.321	0.2488
Trypanosoma cruzi	cysteine peptidase, putative	0.0849	0.321	0.321
Echinococcus multilocularis	cysteine protease	0.0849	0.321	0.321
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0649	0.154	0.154
Echinococcus multilocularis	cathepsin L cysteine protease	0.0849	0.321	0.321
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1183	0.6006	1
Brugia malayi	Cathepsin L-like precursor	0.058	0.0961	0.0961
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Brugia malayi	Cathepsin L-like precursor	0.0849	0.321	0.321
Leishmania major	cathepsin L-like protease	0.0849	0.321	0.3739
Leishmania major	cathepsin L-like protease	0.0849	0.321	0.3739
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0849	0.321	0.321
Onchocerca volvulus		0.0849	0.321	1
Loa Loa (eye worm)	cathepsin B	0.0649	0.154	0.064
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0914	0.3757	0.3757
Toxoplasma gondii	cathepsin CPL	0.0849	0.321	1
Brugia malayi	Cathepsin L-like precursor	0.0849	0.321	0.321
Entamoeba histolytica	cysteine protease, putative	0.0849	0.321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0849	0.321	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1661	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0849	0.321	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1183	0.6006	0.6006

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 210 nM	Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor	ChEMBL.	10406633
IC50 (binding)	= 210 nM	Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor	ChEMBL.	10406633
Inhibition (binding)	= 29 %	In vitro inhibition of (Phe-3,4,5 [3H]-) AVP binding towards isolated rat hepatic V1a receptor at a dose of 10 microM	ChEMBL.	10406633
Inhibition (binding)	= 29 %	In vitro inhibition of (Phe-3,4,5 [3H]-) AVP binding towards isolated rat hepatic V1a receptor at a dose of 10 microM	ChEMBL.	10406633
Urine volume (ADMET)	0 ml 4hr-1	Amount of urine output was measured in rat at a dose of 10 mg/kg/po; NT-Not tested	ChEMBL.	10406633

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: CHEMBL49392
PubChem: 18917500

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 70969