TDR Targets

Basic information

Technical information

TDR Targets ID: 1547233
Name: ZINC01128642
MW: 381.491 | Formula: C21H23N3O2S
H donors: 1 H acceptors: 2 LogP: 3.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CCSc1ccc(cc1)C
InChi: 1S/C21H23N3O2S/c1-15-9-11-18(12-10-15)27-14-13-19(25)22-20-16(2)23(3)24(21(20)26)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25)
InChiKey: REQZMLMFOQHOLX-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

MLS000535610
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-[(4-methylphenyl)thio]propanamide
SMR000143046
Oprea1_827903
STK140872
IDI1_024244
ChemDiv3_006334

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

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 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0015	0.0513	0.093
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0016	0.0589	0.1162
Brugia malayi	Variant SH3 domain containing protein	0.0015	0.0513	0.0559
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0209	0.0227
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.3479	1
Brugia malayi	protein kinase C II.	0.0025	0.1104	0.1203
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0015	0.0524	0.0524
Loa Loa (eye worm)	Smad1	0.001	0.0248	0.0248
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0025	0.1104	0.1104
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0248	0.012
Echinococcus multilocularis	RNA directed DNA polymerase	0.0042	0.2069	0.5689
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0524	0.0964
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Entamoeba histolytica	hypothetical protein	0.0015	0.0513	1
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0513	0.093
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.281	0.3065
Echinococcus granulosus	myotubularin protein 13	0.0015	0.0513	0.093
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.281	0.7954
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0248	0.0248
Echinococcus granulosus	protein kinase c iota type	0.0024	0.1028	0.2505
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0009	0.0209	0.0209
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0209	0.0227
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0248	0.012
Schistosoma mansoni	hypothetical protein	0.0015	0.0513	0.093
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Brugia malayi	MH2 domain containing protein	0.001	0.0248	0.027
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0016	0.0589	0.1162
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0524	0.0571
Echinococcus granulosus	smad	0.001	0.0248	0.012
Onchocerca volvulus		0.0016	0.0589	1
Echinococcus granulosus	raf serine:threonine protein kinase	0.0015	0.0513	0.093
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0067	0.3479	1
Brugia malayi	diacylglycerol kinase	0.0015	0.0513	0.0559
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Echinococcus multilocularis	smad	0.001	0.0248	0.012
Entamoeba histolytica	diacylglycerol kinase, putative	0.0015	0.0513	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0009	0.0209	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.281	0.7954
Brugia malayi	RhoGAP domain containing protein	0.0015	0.0513	0.0559
Brugia malayi	MH1 domain containing protein	0.001	0.0248	0.027
Schistosoma mansoni	Smad4	0.001	0.0248	0.012
Echinococcus granulosus	protein kinase c epsilon type	0.0025	0.1104	0.2736
Schistosoma mansoni	vav2	0.0015	0.0513	0.093
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Echinococcus multilocularis	N chimaerin	0.0015	0.0513	0.093
Schistosoma mansoni	unc-13 (munc13)	0.0016	0.0589	0.1162
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0248	0.0248
Brugia malayi	C1-like domain containing protein	0.0015	0.0524	0.0571
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0015	0.0513	1
Echinococcus granulosus	N chimaerin	0.0015	0.0513	0.093
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0015	0.0513	0.0513
Brugia malayi	diacylglycerol kinase	0.0015	0.0513	0.0559
Echinococcus granulosus	RNA directed DNA polymerase	0.0042	0.2069	0.5689
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0009	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Loa Loa (eye worm)	raf kinase	0.0015	0.0513	0.0513
Brugia malayi	Hr1 repeat family protein	0.0009	0.0209	0.0227
Echinococcus granulosus	Rac GTPase activating protein 1	0.0015	0.0513	0.093
Schistosoma mansoni	protein kinase C	0.0016	0.0589	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0209	0.0209
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.281	0.281
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0015	0.0513	0.093
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Echinococcus granulosus	Protein kinase C brain isozyme	0.0067	0.3479	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.7828	0.7828
Brugia malayi	protein kinase C3,putative	0.0015	0.0524	0.0571
Schistosoma mansoni	diacylglycerol kinase theta	0.0015	0.0513	0.093
Echinococcus multilocularis	myotubularin protein 13	0.0015	0.0513	0.093
Schistosoma mansoni	atypical protein kinase C	0.0024	0.1028	0.2505
Loa Loa (eye worm)	hypothetical protein	0.0042	0.2069	0.2069
Brugia malayi	Smad1	0.001	0.0248	0.027
Echinococcus multilocularis	unc 13 (munc13)	0.0016	0.0589	0.1162
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0015	0.0513	0.0513
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0044	0.2156	0.2156
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0009	0.0209	0.0209
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0524	0.0964
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0015	0.0524	0.0964
Brugia malayi	MH2 domain containing protein	0.0144	0.7828	0.8536
Echinococcus granulosus	Smad4	0.001	0.0248	0.012
Toxoplasma gondii	diacylglycerol kinase, putative	0.0015	0.0513	1
Brugia malayi	RhoGAP domain containing protein	0.0015	0.0513	0.0559
Brugia malayi	RhoGEF domain containing protein	0.0015	0.0513	0.0559
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0009	0.0209	0.0209
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Echinococcus multilocularis	serine threonine protein kinase	0.0053	0.266	0.7495
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0015	0.0513	0.093
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0009	0.0209	0.0209
Echinococcus multilocularis	protein kinase c epsilon type	0.0025	0.1104	0.2736
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0042	0.2069	0.5689
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.281	0.7954
Echinococcus multilocularis	Smad4	0.001	0.0248	0.012
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0589	0.0589
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0015	0.0524	0.0571
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Brugia malayi	Protein kinase c protein 2	0.0058	0.2975	0.3245
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.281	0.7954
Brugia malayi	Pleckstrin Homology Domain	0.0015	0.0513	0.0559
Schistosoma mansoni	unc-13 (munc13)	0.0016	0.0589	0.1162
Echinococcus granulosus	protein kinase C gamma type	0.0053	0.266	0.7495
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0248	0.012
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0009	0.0209	0.0209
Brugia malayi	p70 ribosomal S6 kinase beta	0.0009	0.0209	0.0227
Brugia malayi	RasGEF domain containing protein	0.0168	0.917	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0248	0.012
Brugia malayi	Ras association domain family 1 isoform A	0.0015	0.0513	0.0559
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0015	0.0513	0.093
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0248	0.012
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.7828	0.7828
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0015	0.0513	0.0513
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0009	0.0209	0.0209
Echinococcus granulosus	unc 13 munc13	0.0016	0.0589	0.1162
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0015	0.0513	0.093
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Schistosoma mansoni	rac gtpase activating protein	0.0015	0.0513	0.093
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0015	0.0524	0.0964
Schistosoma mansoni	serine/threonine protein kinase	0.0025	0.1104	0.2736
Schistosoma mansoni	smad1 5 8 and	0.001	0.0248	0.012
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.3479	1
Brugia malayi	MH2 domain containing protein	0.001	0.0248	0.027
Echinococcus multilocularis	protein kinase c eta type	0.0015	0.0513	0.093
Schistosoma mansoni	smad	0.001	0.0248	0.012
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.281	0.7954
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0015	0.0513	0.093
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Echinococcus granulosus	Diacylglycerol kinase theta	0.0015	0.0513	0.093
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0209	0.0227
Echinococcus multilocularis	protein kinase c iota type	0.0024	0.1028	0.2505
Echinococcus granulosus	protein kinase c eta type	0.0015	0.0513	0.093
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0015	0.0513	0.093
Brugia malayi	MH1 domain containing protein	0.001	0.0248	0.027
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0015	0.0524	0.0524
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.281	0.7954
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2889	0.2889
Schistosoma mansoni	protein kinase C mu	0.0015	0.0513	0.093
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0513	0.0513
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.281	0.7954
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0209	1
Schistosoma mansoni	protein kinase C mu	0.0015	0.0524	0.0964
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0248	0.012
Schistosoma mansoni	diacylglycerol kinase theta	0.0015	0.0513	0.093
Schistosoma mansoni	smad1 5 8 and	0.001	0.0248	0.012

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 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)	8.2753 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)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1883001

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 1547233