TDR Targets

Basic information

Technical information

TDR Targets ID: 1454476
Name: 3-(2,6-dimethylphenyl)-1-(phenylmethyl)-1-(py ridin-3-ylmethyl)thiourea
MW: 361.503 | Formula: C22H23N3S
H donors: 0 H acceptors: 1 LogP: 4.79 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: SC(=Nc1c(C)cccc1C)N(Cc1cccnc1)Cc1ccccc1
InChi: 1S/C22H23N3S/c1-17-8-6-9-18(2)21(17)24-22(26)25(15-19-10-4-3-5-11-19)16-20-12-7-13-23-14-20/h3-14H,15-16H2,1-2H3,(H,24,26)
InChiKey: HAMUYFAKQCRBHP-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-(2,6-dimethylphenyl)-1-(phenylmethyl)-1-(3-pyridylmethyl)thiourea
1-(benzyl)-3-(2,6-dimethylphenyl)-1-(3-pyridylmethyl)thiourea
MLS000729722
N-benzyl-N'-(2,6-dimethylphenyl)-N-(pyridin-3-ylmethyl)thiourea
SMR000307999

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, 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
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
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	sterol regulatory element binding protein	0.0042	0.0262	0.0261
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.005	0.0347	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0402	0.0509
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0071	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.1272	0.1112
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0071	0.0187
Brugia malayi	hypothetical protein	0.0087	0.0729	0.2035
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0034	0.018	1
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.1361	0.1203
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0071	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0071	1
Echinococcus multilocularis	protein patched	0.0042	0.0262	0.0083
Leishmania major	carnitine/choline acetyltransferase, putative	0.005	0.0347	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0402	0.071
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0262	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0402	0.0509
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.005	0.0347	1
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0323	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0262	0.0764
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.0347	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0071	0.0187
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.005	0.0347	1
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.005	0.0347	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0839	0.2515
Echinococcus granulosus	expressed conserved protein	0.0091	0.0777	0.1911
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.005	0.0347	1
Echinococcus granulosus	muscleblind protein	0.0148	0.1361	0.378
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.005	0.0347	0.1024
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0071	1
Loa Loa (eye worm)	hypothetical protein	0.0335	0.3304	1
Onchocerca volvulus		0.005	0.0347	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.005	0.0347	1
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0777	0.0608
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0839	0.067
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.005	0.0347	0.017
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0729	0.2184
Brugia malayi	CHE-14 protein	0.0042	0.0262	0.0589
Onchocerca volvulus		0.005	0.0347	1
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.005	0.0347	1
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.005	0.0347	1
Toxoplasma gondii	Erv1 / Alr family protein	0.0034	0.018	0.5
Brugia malayi	Choline O-acetyltransferase	0.0335	0.3304	1
Leishmania major	hypothetical protein, conserved	0.0034	0.018	0.3943
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1361	0.4102
Trypanosoma brucei	hypothetical protein, conserved	0.005	0.0347	1
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.0347	1
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.005	0.0347	0.0535
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0071	1
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.0347	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.005	0.0347	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0729	0.2184
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0071	1
Brugia malayi	Choline O-acetyltransferase	0.0335	0.3304	1
Leishmania major	carnitine palmitoyltransferase-like protein	0.005	0.0347	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0839	0.2373
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0071	1
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.005	0.0347	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0071	0.0187
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.001	0.139
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0402	0.119
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0262	0.0261
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.005	0.0347	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.005	0.0347	0.0853
Loa Loa (eye worm)	hypothetical protein	0.005	0.0347	0.1024
Onchocerca volvulus		0.005	0.0347	1
Toxoplasma gondii	Erv1 / Alr family protein	0.0034	0.018	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.005	0.0347	0.0853
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0839	0.2107
Onchocerca volvulus		0.005	0.0347	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0262	0.0083
Echinococcus multilocularis	muscleblind protein	0.0148	0.1361	0.1203
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0402	0.071
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0071	0.5
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.0839	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0071	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0262	0.0764
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0034	0.018	1
Echinococcus multilocularis	choline O acetyltransferase	0.0335	0.3304	0.3182
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.005	0.0347	0.1024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0402	0.0226
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0071	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0071	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0359	0.106
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.0347	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0402	0.0509
Loa Loa (eye worm)	hepatopoietin HPO2	0.0034	0.018	0.0517
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.005	0.0347	0.0853
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.0347	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.005	0.0347	0.017
Schistosoma mansoni	patched 1	0.0042	0.0262	0.0051
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.001	0.5
Schistosoma mansoni	choline o-acyltransferase	0.0335	0.3304	1
Brugia malayi	Augmenter of liver regeneration	0.0034	0.018	0.0336
Schistosoma mansoni	eyes absent homolog	0.0087	0.0729	0.158
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0402	0.0226
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.005	0.0347	1
Loa Loa (eye worm)	choline O-acetyltransferase	0.0335	0.3304	1
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.005	0.0347	1
Brugia malayi	Muscleblind-like protein	0.0148	0.1361	0.3989
Echinococcus granulosus	choline O acetyltransferase	0.0335	0.3304	1
Schistosoma mansoni	choline o-acyltransferase	0.005	0.0347	0.0331
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.005	0.0347	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.1272	0.3495
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1361	0.4102
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0071	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0402	0.1022
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.0854	0.1988

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.1078 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)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	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: CHEMBL1583669

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 1454476