TDR Targets

Basic information

Technical information

TDR Targets ID: 1487629
Name: 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethy l)sulfanyl-[1,2,4]triazolo[5,4-f]pyridazin-3- yl]ethyl]benzamide
MW: 424.519 | Formula: C21H24N6O2S
H donors: 1 H acceptors: 5 LogP: 2.23 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1nc(SCC(=O)N1CCCC1)cc2
InChi: 1S/C21H24N6O2S/c1-15-4-6-16(7-5-15)21(29)22-11-10-18-24-23-17-8-9-19(25-27(17)18)30-14-20(28)26-12-2-3-13-26/h4-9H,2-3,10-14H2,1H3,(H,22,29)
InChiKey: FRJSEZRIHWAMCB-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-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-yl-ethyl)sulfanyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]ethyl]benzamide
4-methyl-N-[2-[6-[(2-oxo-2-1-pyrrolidinylethyl)thio]-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]ethyl]benzamide
N-[2-[6-[(2-keto-2-pyrrolidin-1-yl-ethyl)thio]-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	K(lysine) acetyltransferase 2A	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)	acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	hypothetical protein	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium yoelii	histone acetyltransferase GCN5-related	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K06062 p300/CBP-associated factor, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Theileria parva	histone acetyltransferase Gcn5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium parvum	GCN5 like acetylase + bromodomain	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	acetyltransferase, GNAT family protein	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	Get druggable targets OG5_127781	All targets in OG5_127781
Entamoeba histolytica	acetyltransferase, GNAT family	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium hominis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium berghei	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Bromodomain containing protein, related	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Babesia bovis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium knowlesi	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Giardia lamblia	Histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium falciparum	histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Plasmodium vivax	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781

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	0.3904	0.3844	0.3765
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Plasmodium falciparum	subtilisin-like protease 2	0.0448	0.04	1
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0448	0.04	0.5
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.2477	0.2422	0.2324
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0448	0.04	0.0347
Plasmodium falciparum	subtilisin-like protease 1	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2477	0.2422	0.396
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	conserved hypothetical protein	0.0448	0.04	0.0648
Trichomonas vaginalis	conserved hypothetical protein	0.0448	0.04	0.0648
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2477	0.2422	0.396
Trichomonas vaginalis	conserved hypothetical protein	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Plasmodium falciparum	subtilisin-like protease 3	0.0448	0.04	1
Toxoplasma gondii	subtilisin SUB5	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Brugia malayi	neuroendocrine convertase 1 precursor	0.6382	0.6313	0.6266
Giardia lamblia	High cysteine membrane protein Group 2	0.3699	0.364	1
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0448	0.04	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.0929	0.1021
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2477	0.2422	0.396
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Toxoplasma gondii	subtilisin SUB9	0.0448	0.04	1
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Plasmodium vivax	subtilisin-like protease 2, putative	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Echinococcus granulosus	furin	1.0081	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0628	0.0579	0.0576
Echinococcus multilocularis		0.8052	0.7978	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0	0.5
Echinococcus multilocularis	neuroendocrine convertase 2	0.6382	0.6313	0.788
Plasmodium vivax	subtilisin-like serine protease, putative	0.0448	0.04	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0628	0.0579	0.0458
Loa Loa (eye worm)	endoprotease bli-4	1.0081	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Toxoplasma gondii	subtilisin SUB12	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2477	0.2422	0.396
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	conserved hypothetical protein	0.0448	0.04	0.0648
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0448	0.04	0.0396
Loa Loa (eye worm)	proprotein convertase 2	0.2477	0.2422	0.2324
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2477	0.2422	0.396
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2477	0.2422	0.396
Trypanosoma brucei	subtilisin peptidase	0.0448	0.04	0.5
Loa Loa (eye worm)	hypothetical protein	0.0448	0.04	0.0276
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Brugia malayi	proprotein convertase 2	0.6382	0.6313	0.6266
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.2029	0.1975	0.3229
Toxoplasma gondii	subtilisin SUB1	0.0448	0.04	1
Brugia malayi	celfurPC protein	0.8052	0.7978	0.7952
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0448	0.04	0.0276
Toxoplasma gondii	subtilisin SUB2	0.0448	0.04	1
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0448	0.04	0.5
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0448	0.04	0.5
Schistosoma mansoni	hypothetical protein	0.2029	0.1975	0.1871
Loa Loa (eye worm)	hypothetical protein	1.0081	1	1
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.2029	0.1975	0.3229
Loa Loa (eye worm)	subtilase	0.0448	0.04	0.0276
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.6176	0.6109	0.6107
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0628	0.0579	0.0458
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0448	0.04	0.0347
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0448	0.04	0.5
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0448	0.04	0.5
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.6176	0.6109	0.7619
Giardia lamblia	Furin precursor putative serine protease	0.2029	0.1975	0.5426
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Toxoplasma gondii	subtilisin SUB6	0.0448	0.04	1
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0448	0.04	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0448	0.04	0.0276
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0448	0.04	0.5
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0448	0.04	0.0276
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0448	0.04	0.5
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0448	0.04	0.5
Leishmania major	subtilisin-like serine peptidase	0.0448	0.04	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0448	0.04	0.0648
Trichomonas vaginalis	hypothetical protein	0.2029	0.1975	0.3229
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Echinococcus granulosus	membrane bound transcription factor site 1	0.0448	0.04	0.0396
Schistosoma mansoni	tyrosine kinase	0.0628	0.0579	0.0458
Echinococcus granulosus	Furin 1	0.2477	0.2422	0.2419
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0448	0.04	0.0276
Brugia malayi	Subtilase family protein	0.0448	0.04	0.0276
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	1.0081	1	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0448	0.04	0.0276
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.6176	0.6109	1
Trichomonas vaginalis	conserved hypothetical protein	0.2029	0.1975	0.3229
Mycobacterium leprae	Possible secreted protease	0.0448	0.04	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Toxoplasma gondii	subtilisin SUB4	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Toxoplasma gondii	subtilisin SUB8	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.6176	0.6109	1
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0448	0.04	0.5
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.2029	0.1975	0.3229
Echinococcus granulosus	neuroendocrine convertase 2	0.6382	0.6313	0.6312
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0448	0.04	0.5
Trypanosoma cruzi	subtilisin peptidase	0.0448	0.04	0.5
Toxoplasma gondii	subtilisin SUB7	0.0448	0.04	1
Schistosoma mansoni	furin-1 (S08 family)	0.4353	0.4291	0.4218
Echinococcus granulosus	epidermal growth factor receptor	0.0628	0.0579	0.0575
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0448	0.04	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Echinococcus multilocularis	Furin 1	0.2477	0.2422	0.2923
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0448	0.04	0.0276
Onchocerca volvulus		0.0448	0.04	1
Toxoplasma gondii	subtilisin SUB11	0.0448	0.04	1
Plasmodium vivax	subtilisin-like protease 1	0.0448	0.04	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0448	0.04	0.0648
Toxoplasma gondii	subtilisin SUB10	0.0448	0.04	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.017	0.0123	0.0118

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1413 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	1.122 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	16.3535 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)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	31.6228 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
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1698940

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 1487629