TDR Targets

Basic information

Technical information

TDR Targets ID: 1442330
Name: methyl 1-methyl-2,2-di(phenyl)cyclopropane-1- carboxylate
MW: 266.334 | Formula: C18H18O2
H donors: 0 H acceptors: 1 LogP: 3.99 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1(C)CC1(c1ccccc1)c1ccccc1
InChi: 1S/C18H18O2/c1-17(16(19)20-2)13-18(17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChiKey: MUAUTHXBCNRXBU-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

1-methyl-2,2-di(phenyl)-1-cyclopropanecarboxylic acid methyl ester
1-methyl-2,2-di(phenyl)cyclopropane-1-carboxylic acid methyl ester
6975-21-9
NSC22094
STOCK1S-83758
CBDivE_015170

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	guanine nucleotide binding protein Gs 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	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
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 japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0023	0.6047
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0023	0.6047
Schistosoma mansoni	ferritin	0.001	0.0038	0.0038
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.6064	1
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0134	0.081	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.3046	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0041	0.0044
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0432	0.0432
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0318	0.0318
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.0134	0.081	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0028	0.0028
Trichomonas vaginalis	ferritin, putative	0.001	0.0038	1
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0134	0.081	0.5
Echinococcus granulosus	ferritin	0.001	0.0038	0.0033
Schistosoma mansoni	ferritin	0.001	0.0038	0.0038
Mycobacterium leprae	Possible thiamine biosynthesis oxidoreductase ThiO	0.0134	0.081	0.0775
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0318	0.0961
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0134	0.081	1
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0134	0.081	0.5
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.0038	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0318	0.3607
Leishmania major	hypothetical protein, conserved	0.0134	0.081	0.5
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.1612	1	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0023	0.6047
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase GlpD2	0.0134	0.081	0.0775
Schistosoma mansoni	cpg binding protein	0.0037	0.0203	0.0203
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase	0.0134	0.081	0.0775
Leishmania major	hypothetical protein, conserved	0.0134	0.081	0.5
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.0134	0.081	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0318	0.0278
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0023	0.6047
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.0134	0.081	0.5
Schistosoma mansoni	apoferritin-2	0.001	0.0038	0.0038
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0134	0.081	0.1296
Echinococcus multilocularis	expressed protein	0.001	0.0038	0.0017
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Loa Loa (eye worm)	hypothetical protein	0.0134	0.081	0.0772
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0134	0.081	1
Schistosoma mansoni	ferritin light chain	0.001	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0134	0.081	0.0772
Schistosoma mansoni	ferritin light chain	0.001	0.0038	0.0038
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.0134	0.081	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0318	0.048
Echinococcus multilocularis	ferritin	0.001	0.0038	0.0017
Schistosoma mansoni	ferritin	0.001	0.0038	0.0038
Schistosoma mansoni	apoferritin-2	0.001	0.0038	0.0038
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0134	0.081	1
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.0134	0.081	0.5
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0134	0.081	0.081
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0318	0.0318
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0134	0.081	0.5
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0134	0.081	1
Brugia malayi	RE18450p	0.0134	0.081	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Mycobacterium tuberculosis	Possible thiamine biosynthesis oxidoreductase ThiO	0.0134	0.081	0.0846
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.0134	0.081	0.5
Schistosoma mansoni	hypothetical protein	0.0494	0.3046	0.3046
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0134	0.081	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.081	0.0772
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.1612	1	1
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0134	0.081	0.2591
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0041	0.0022
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0134	0.081	0.0772
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0318	0.0318
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 20	0.0134	0.081	0.5
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0134	0.081	1
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.1478	0.9164	1
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0134	0.081	0.1296
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0318	0.048
Schistosoma mansoni	cpg binding protein	0.0037	0.0203	0.0203
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0134	0.081	0.081
Mycobacterium ulcerans	thiamine biosynthesis oxidoreductase ThiO	0.0134	0.081	0.0775
Schistosoma mansoni	d-amino acid oxidase	0.1612	1	1
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.3046	1
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0134	0.081	0.2591
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0134	0.081	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.019	0.1946
Echinococcus multilocularis	cpg binding protein	0.0037	0.0203	0.0289
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0038	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0023	0.6047
Toxoplasma gondii	hypothetical protein	0.0134	0.081	1
Giardia lamblia	Glycerol-3-phosphate dehydrogenase	0.0134	0.081	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0023	0.6047
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0134	0.081	0.0775
Schistosoma mansoni	cpg binding protein	0.0035	0.019	0.019
Echinococcus granulosus	cpg binding protein	0.0037	0.0203	0.0578
Brugia malayi	cDNA sequence BC016226	0.0134	0.081	1
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0134	0.081	0.5
Schistosoma mansoni	fad oxidoreductase	0.0134	0.081	0.081
Mycobacterium leprae	Probable cholesterol oxidase precursor ChoD (cholesterol-O2 oxidoreductase)	0.0134	0.081	0.0775
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0318	0.0961
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.019	0.015
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0134	0.081	0.5
Entamoeba histolytica	anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative	0.0134	0.081	1
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0134	0.081	0.5
Onchocerca volvulus	Putative fad oxidoreductase	0.0134	0.081	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0023	0.6047
Schistosoma mansoni	ferritin	0.001	0.0038	0.0038
Echinococcus granulosus	expressed protein	0.001	0.0038	0.0033
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0023	0.6047
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0134	0.081	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0005	0.0005
Schistosoma mansoni	fad oxidoreductase	0.0134	0.081	0.081
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0023	0.6047
Schistosoma mansoni	NAD dehydrogenase	0.0134	0.081	0.081
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0023	0.6047

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.231 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)	1 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)	= 3.1623 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 (binding)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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

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: CHEMBL1595848

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1442330