TDR Targets

Basic information

Technical information

TDR Targets ID: 1286989
Name: [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-ox oethyl] 4-aminobenzoate
MW: 333.422 | Formula: C19H27NO4
H donors: 1 H acceptors: 2 LogP: 4.49 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCC(C(C1)OC(=O)COC(=O)c1ccc(cc1)N)C(C)C
InChi: 1S/C19H27NO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11,20H2,1-3H3
InChiKey: KUQBKQHETRHGIG-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

[2-(2-isopropyl-5-methyl-cyclohexoxy)-2-oxo-ethyl] 4-aminobenzoate
4-aminobenzoic acid [2-(2-isopropyl-5-methylcyclohexoxy)-2-oxoethyl] ester
4-aminobenzoic acid [2-(2-isopropyl-5-methyl-cyclohexoxy)-2-keto-ethyl] ester
[2-(5-methyl-2-propan-2-yl-cyclohexyl)oxy-2-oxo-ethyl] 4-aminobenzoate
T0516-6783
MLS000391145
SMR000260182

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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 multilocularis	guanine nucleotide binding protein G(s) 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 granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Trypanosoma cruzi	heat shock protein 85, putative	0.0033	0.0574	1
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0026	0.0383	0.655
Trypanosoma cruzi	heat shock protein 90, putative	0.0019	0.0189	0.3058
Trichomonas vaginalis	heat shock protein, putative	0.0033	0.0574	1
Echinococcus granulosus	heat shock protein	0.0033	0.0574	0.0574
Schistosoma mansoni	hypothetical protein	0.0019	0.0184	0.0184
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1227	0.1227
Echinococcus multilocularis	heat shock protein	0.0033	0.0574	0.0574
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1227	0.3202
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Leishmania major	hypothetical protein, conserved	0.0028	0.0449	0.7733
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Trichomonas vaginalis	heat shock protein, putative	0.002	0.0211	0.345
Schistosoma mansoni	hypothetical protein	0.0019	0.0184	0.0184
Trypanosoma cruzi	heat shock protein 90, putative	0.0033	0.0574	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0449	0.7733
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0449	0.7733
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1371	0.3581
Echinococcus granulosus	endoplasmin	0.0026	0.0383	0.0383
Trypanosoma cruzi	heat shock protein 85, putative	0.0033	0.0574	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0013	0.002	0.002
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.3791	1
Schistosoma mansoni	heat shock protein	0.0013	0.002	0.002
Schistosoma mansoni	endoplasmin	0.0033	0.0574	0.0574
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0449	0.7733
Mycobacterium ulcerans	heat shock protein 90	0.0026	0.0383	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0449	0.7733
Trypanosoma cruzi	Heat shock protein 83, putative	0.0033	0.0574	1
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0026	0.0383	0.655
Loa Loa (eye worm)	heat shock protein 90	0.0033	0.0574	0.147
Trypanosoma brucei	Heat shock protein 83, putative	0.0033	0.0574	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1227	0.1227
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1227	0.1227
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0013	0.002	0.5
Echinococcus granulosus	heat shock protein 90	0.0026	0.0383	0.0383
Schistosoma mansoni	heat shock protein	0.0033	0.0574	0.0574
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0026	0.0383	0.5
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Treponema pallidum	heat shock protein 90	0.0026	0.0383	0.5
Plasmodium vivax	heat shock protein 86, putative	0.0033	0.0574	1
Entamoeba histolytica	heat shock protein 90, putative	0.0033	0.0574	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0026	0.0383	0.655
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0184	0.0436
Schistosoma mansoni	heat shock protein	0.0033	0.0574	0.0574
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0449	0.7733
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0184	0.0436
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0184	0.0184
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0026	0.0383	0.5
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1227	0.3202
Trypanosoma brucei	heat shock protein 90, putative	0.0033	0.0574	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1227	0.1227
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Brugia malayi	hypothetical protein	0.0018	0.016	0.0372
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0184	0.0184
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Plasmodium falciparum	endoplasmin, putative	0.002	0.0211	0.345
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0013	0.002	0.002
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1227	0.1227
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0821	0.2125
Plasmodium vivax	endoplasmin, putative	0.0033	0.0574	1
Brugia malayi	MH2 domain containing protein	0.0144	0.3791	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0033	0.0574	1
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Plasmodium falciparum	heat shock protein 90	0.0033	0.0574	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0026	0.0383	0.0383
Brugia malayi	heat shock protein 90	0.0033	0.0574	0.147
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0449	0.7733
Echinococcus multilocularis	endoplasmin	0.0026	0.0383	0.0383
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1371	0.3581
Toxoplasma gondii	heat shock protein HSP90	0.0033	0.0574	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0821	0.2125
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0449	0.7733
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1227	0.1227
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0184	0.0184
Loa Loa (eye worm)	endoplasmin	0.0033	0.0574	0.147
Trichomonas vaginalis	heat shock protein, putative	0.0026	0.0383	0.655
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0184	0.0184
Brugia malayi	hypothetical protein	0.0028	0.0449	0.1137
Schistosoma mansoni	endoplasmin	0.0033	0.0574	0.0574
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Brugia malayi	Endoplasmin precursor	0.0033	0.0574	0.147
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1371	0.3581
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0184	0.0184
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0184	0.0436
Schistosoma mansoni	hypothetical protein	0.0041	0.0821	0.0821
Trypanosoma brucei	heat shock protein 90, putative	0.0033	0.0574	1
Trichomonas vaginalis	endoplasmin, putative	0.002	0.0211	0.345
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Leishmania major	heat shock protein 83-1	0.0033	0.0574	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0184	0.0184
Trichomonas vaginalis	heat shock protein, putative	0.0026	0.0383	0.655
Trichomonas vaginalis	heat shock protein, putative	0.0026	0.0383	0.655
Echinococcus granulosus	heat shock protein 90	0.0033	0.0574	0.0574
Toxoplasma gondii	heat shock protein 90, putative	0.0033	0.0574	1
Echinococcus multilocularis	heat shock protein 90	0.0026	0.0383	0.0383
Echinococcus granulosus	GPCR family 2	0.0019	0.0184	0.0184
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0184	0.0436
Schistosoma mansoni	hypothetical protein	0.0019	0.0184	0.0184
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0026	0.0383	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.3791	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1227	0.1227
Echinococcus multilocularis	heat shock protein 90	0.0033	0.0574	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0449	0.1137
Entamoeba histolytica	heat shock protein 90, putative	0.0033	0.0574	1
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0574	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0033	0.0574	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1371	0.3581

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	64 uM	PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 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)	= 15.8489 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 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)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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)	79.4328 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	100 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
Saccharomyces cerevisiae	ChEMBL23
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: CHEMBL1401469

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 1286989