TDR Targets

Basic information

Technical information

TDR Targets ID: 1282440
Name: 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin -3-yl)pyrazol-4-yl]-N-[(4-methylsulfanylpheny l)methyl]propanamide
MW: 450.6 | Formula: C24H30N6OS
H donors: 1 H acceptors: 4 LogP: 3.41 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccc(cc1)CNC(=O)CCc1c(C)nn(c1C)c1ccc(nn1)N1CCCC1
InChi: 1S/C24H30N6OS/c1-17-21(10-13-24(31)25-16-19-6-8-20(32-3)9-7-19)18(2)30(28-17)23-12-11-22(26-27-23)29-14-4-5-15-29/h6-9,11-12H,4-5,10,13-16H2,1-3H3,(H,25,31)
InChiKey: YXNOJSAWPYJFTB-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

3-[3,5-dimethyl-1-(6-1-pyrrolidinyl-3-pyridazinyl)-4-pyrazolyl]-N-[[4-(methylthio)phenyl]methyl]propanamide
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-N-[4-(methylthio)benzyl]propionamide
G267-0818
NCGC00129985-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0828	0.3201
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.1352	0.1352
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0048	0.2567	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.027	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.1352	0.1343
Plasmodium vivax	vivapain-2	0.0026	0.0828	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.0828	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0138	0.9526	0.9526
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0828	0.0819
Loa Loa (eye worm)	cysteine protease	0.0026	0.0828	0.0828
Brugia malayi	Cathepsin L-like precursor	0.0019	0.027	0.0261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Plasmodium vivax	vivapain-2	0.0026	0.0828	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Brugia malayi	cathepsin B-like cysteine proteinase	0.0138	0.9526	0.9526
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0828	0.086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0828	0.086
Echinococcus multilocularis	cathepsin b	0.0138	0.9526	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Echinococcus granulosus	cathepsin l1	0.0026	0.0828	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0828	0.086
Giardia lamblia	Cathepsin B precursor	0.0048	0.2567	0.5
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0016	0.0046	0.0038
Echinococcus multilocularis	cathepsin b	0.0138	0.9526	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.027	0.1018
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0828	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Schistosoma mansoni	lamin	0.0033	0.1352	0.141
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0828	0.086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0828	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Loa Loa (eye worm)	cathepsin B	0.0048	0.2567	0.2567
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0026	0.0828	1
Echinococcus multilocularis	lamin	0.0033	0.1352	0.141
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0026	0.0828	1
Echinococcus multilocularis	cysteine protease	0.0026	0.0828	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0828	1
Onchocerca volvulus		0.0026	0.0828	0.516
Trypanosoma cruzi	cruzipain precursor, putative	0.0026	0.0828	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0828	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.0828	0.086
Schistosoma mansoni	intermediate filament proteins	0.0033	0.1352	0.141
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	0.9526	1
Echinococcus granulosus	lamin	0.0033	0.1352	0.141
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0828	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0828	0.086
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0828	0.0828
Brugia malayi	Papain family cysteine protease containing protein	0.0026	0.0828	0.0819
Onchocerca volvulus		0.0026	0.0828	0.516
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.0828	0.086
Entamoeba histolytica	cysteine protease, putative	0.0026	0.0828	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0026	0.0828	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Onchocerca volvulus		0.0026	0.0828	0.516
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.0828	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0019	0.027	0.027
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.018	0.0171
Onchocerca volvulus		0.0026	0.0828	0.516
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0019	0.027	0.027
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Echinococcus multilocularis	cysteine protease	0.0026	0.0828	0.086
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0828	1
Toxoplasma gondii	cathepsin B	0.0048	0.2567	1
Brugia malayi	cathepsin L-like precursor	0.0019	0.027	0.0261
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0046	0.0046
Brugia malayi	intermediate filament protein	0.0033	0.1352	0.1343
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Giardia lamblia	Cathepsin B precursor	0.0048	0.2567	0.5
Echinococcus granulosus	cathepsin b	0.0138	0.9526	1
Echinococcus multilocularis	lamin dm0	0.0033	0.1352	0.141
Loa Loa (eye worm)	hypothetical protein	0.0019	0.027	0.027
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0828	0.516
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0828	0.0819
Onchocerca volvulus		0.0026	0.0828	0.516
Loa Loa (eye worm)	fibroinase	0.0026	0.0828	0.0828
Schistosoma mansoni	lamin	0.0033	0.1352	0.141
Onchocerca volvulus		0.0026	0.0828	0.516
Brugia malayi	Cathepsin L-like precursor	0.0019	0.027	0.0261
Giardia lamblia	Cathepsin B precursor	0.0048	0.2567	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0828	0.086
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1352	0.1352
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0019	0.027	0.0261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0019	0.027	0.0274
Echinococcus granulosus	intermediate filament protein	0.0033	0.1352	0.141
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0828	0.0819
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0828	0.0819
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0138	0.9526	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.1352	0.1352
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0828	0.516
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Onchocerca volvulus		0.0026	0.0828	0.516
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.027	0.1018
Echinococcus granulosus	cathepsin l1	0.0019	0.027	0.0274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0828	0.3201
Echinococcus multilocularis	musashi	0.0033	0.1352	0.141
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.027	0.0274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0828	0.0819
Echinococcus granulosus	cathepsin b	0.0138	0.9526	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0138	0.9526	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Echinococcus granulosus	lamin dm0	0.0033	0.1352	0.141
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	0.9526	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0048	0.2567	1
Loa Loa (eye worm)	ctsf protein	0.0026	0.0828	0.0828
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0048	0.2567	0.2688
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0048	0.2567	0.2688
Onchocerca volvulus		0.0033	0.1352	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.018	0.018
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0828	0.0819
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0828	0.3201
Onchocerca volvulus	Cathepsin F homolog	0.0026	0.0828	0.516
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	0.9526	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0048	0.2567	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.0828	0.3201
Onchocerca volvulus		0.0033	0.1352	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0828	0.3201
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0016	0.0046	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1306	0.1306

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.2512 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 22.3872 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)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1394785

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 1282440