TDR Targets

Basic information

Technical information

TDR Targets ID: 1303428
Name: 4-(1H-indol-3-yl)-6-(4-methylphenyl)-4,5-dihy dro-2H-pyridazin-3-one
MW: 303.358 | Formula: C19H17N3O
H donors: 2 H acceptors: 1 LogP: 3.11 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NN=C(CC1c1c[nH]c2c1cccc2)c1ccc(cc1)C
InChi: 1S/C19H17N3O/c1-12-6-8-13(9-7-12)18-10-15(19(23)22-21-18)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)
InChiKey: DNCXPJLBMRRAEZ-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

4-(1H-Indol-3-yl)-6-p-tolyl-4,5-dihydro-2H-pyridazin-3-one
MLS000727754
SMR000306451

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504

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)	hypothetical protein	0.0042	0.0144	0.0186
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0102	0.0896	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0088	0.072	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0058	0.0342	0.3816
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0088	0.072	0.8044
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.052	0.6093	1
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0102	0.0896	1
Brugia malayi	hypothetical protein	0.0229	0.2477	0.3998
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0088	0.072	0.8044
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0088	0.072	0.8044
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0102	0.0896	1
Schistosoma mansoni	hypothetical protein	0.0371	0.4242	0.4214
Loa Loa (eye worm)	inositol-1	0.0036	0.0067	0.0059
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.2477	0.2439
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.0184	0.1034
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0789	0.0742
Onchocerca volvulus		0.0152	0.1509	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0058	0.0342	0.367
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0067	0.0017
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0184	0.2399
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0088	0.072	0.0674
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0067	0.0017
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0102	0.0896	1
Schistosoma mansoni	chromobox protein	0.0075	0.0555	0.0507
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0058	0.0342	0.0293
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0789	0.0742
Schistosoma mansoni	hypothetical protein	0.0047	0.0204	0.0154
Echinococcus multilocularis	leucine aminopeptidase protein	0.0102	0.0896	0.085
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0067	0.5
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0102	0.0896	1
Echinococcus multilocularis	neuropeptide s receptor	0.056	0.66	0.6583
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0067	0.0752
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0067	0.0017
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.0789	0.1249
Loa Loa (eye worm)	hypothetical protein	0.0088	0.072	0.1136
Echinococcus granulosus	neuropeptide s receptor	0.056	0.66	0.6583
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0789	0.0742
Brugia malayi	Heterochromatin protein 1	0.0075	0.0555	0.0809
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.2477	0.2439
Echinococcus multilocularis	geminin	0.0371	0.4242	0.4214
Schistosoma mansoni	peptidase Clp (S14 family)	0.0088	0.072	0.0674
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0102	0.0896	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.2477	0.4034
Echinococcus granulosus	neuropeptide receptor A26	0.056	0.66	0.6583
Schistosoma mansoni	chromobox protein	0.0075	0.0555	0.0507
Echinococcus multilocularis	microtubule associated protein 2	0.0833	1	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0088	0.072	0.7885
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	0.052	0.6093	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0058	0.0342	0.367
Echinococcus granulosus	geminin	0.0371	0.4242	0.4214
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0032	0.0021	0.023
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0067	0.0017
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0144	0.0765
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0102	0.0896	1
Trichomonas vaginalis	chromobox protein, putative	0.0075	0.0555	1
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0102	0.0896	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0204	0.0154
Echinococcus granulosus	peptidase Clp S14 family	0.0058	0.0342	0.0293
Mycobacterium ulcerans	leucyl aminopeptidase	0.0102	0.0896	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0278	0.308	0.503
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0789	0.0742
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0204	0.0226
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0088	0.072	0.8044
Onchocerca volvulus		0.0047	0.0204	0.1166
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0144	0.1583
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0102	0.0896	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0789	0.0742
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0088	0.072	0.8044
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0184	0.2399
Echinococcus granulosus	leucine aminopeptidase protein	0.0102	0.0896	0.085
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0102	0.0896	1
Brugia malayi	hypothetical protein	0.0152	0.1509	0.2392
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.0789	0.1197
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0144	0.1583
Brugia malayi	Probable ClpP-like protease	0.0088	0.072	0.1084
Echinococcus granulosus	chromobox protein 1	0.0075	0.0555	0.0507
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0789	0.0742
Trichomonas vaginalis	chromobox protein, putative	0.0075	0.0555	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1509	0.2437
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0088	0.072	0.0674
Schistosoma mansoni	hypothetical protein	0.0371	0.4242	0.4214
Loa Loa (eye worm)	heterochromatin protein 1	0.0075	0.0555	0.0863
Chlamydia trachomatis	cytosol aminopeptidase	0.0102	0.0896	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0088	0.072	0.7885
Echinococcus granulosus	chromobox protein 1	0.0075	0.0555	0.0507
Brugia malayi	follicle stimulating hormone receptor	0.0278	0.308	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0789	0.0742
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0088	0.072	0.7885
Echinococcus multilocularis	chromobox protein 1	0.0075	0.0555	0.0507
Echinococcus multilocularis	chromobox protein 1	0.0075	0.0555	0.0507
Brugia malayi	chromobox protein homolog 3	0.0042	0.0144	0.0128
Echinococcus multilocularis	neuropeptide receptor A26	0.056	0.66	0.6583

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 46.37302452 um	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]	ChEMBL.	No reference
Potency (binding)	= 10 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1418997

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1303428