TDR Targets

Basic information

Technical information

TDR Targets ID: 1481021
Name: [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2- (4-chlorophenyl)acetate
MW: 323.814 | Formula: C17H22ClNO3
H donors: 1 H acceptors: 2 LogP: 3.93 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC1CCCCC1C)COC(=O)Cc1ccc(cc1)Cl
InChi: 1S/C17H22ClNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)
InChiKey: VQSIIMPNJURVEY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

[2-[(2-methylcyclohexyl)amino]-2-oxo-ethyl] 2-(4-chlorophenyl)acetate
2-(4-chlorophenyl)acetic acid [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] ester
2-(4-chlorophenyl)acetic acid [2-keto-2-[(2-methylcyclohexyl)amino]ethyl] ester
[2-[(2-methylcyclohexyl)amino]-2-oxo-ethyl] 2-(4-chlorophenyl)ethanoate
T0516-2356

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

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	0.0033	0.023	0.0269
Brugia malayi	hypothetical protein	0.0024	0.0119	0.0139
Onchocerca volvulus	Transcription elongation factor B polypeptide 1 homolog	0.0039	0.0313	0.0544
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0333	1
Echinococcus granulosus	microtubule associated protein 2	0.067	0.848	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0313	0.0369
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.01	1
Onchocerca volvulus		0.0047	0.0408	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0029
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0377	0.044
Mycobacterium ulcerans	hypothetical protein	0.0023	0.01	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0333	0.0333
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.037
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0598	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0029
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0377	0.044
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.2776	0.2776
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.008	0.084	0.7878
Schistosoma mansoni	microtubule-associated protein tau	0.067	0.848	1
Leishmania major	hypothetical protein, conserved	0.0024	0.0119	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.104	0.1226
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.104	0.104
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.01	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0029
Echinococcus multilocularis	expressed conserved protein	0.009	0.0965	0.0965
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0598	0.0706
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.037
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0281	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0598	0.0706
Schistosoma mansoni	patched 1	0.0041	0.0333	0.0393
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.168	0.168
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0119	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.104	0.1215
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0408	0.0477
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0408	0.0481
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0598	0.0598
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0598	0.0706
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.0117
Loa Loa (eye worm)	hypothetical protein	0.008	0.084	0.0982
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0333	0.0393
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0333	0.0393
Loa Loa (eye worm)	ELC-1 protein	0.0039	0.0313	0.0366
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.01	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.0117
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.01	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0598	0.0699
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0333	0.0389
Echinococcus multilocularis	geminin	0.0165	0.1933	0.1933
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.104	0.1215
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0281	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.1571	0.1571
Loa Loa (eye worm)	hypothetical protein	0.0676	0.8559	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.104	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.168	0.1963
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0377	0.0444
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1059	0.1249
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0377	0.0444
Schistosoma mansoni	elongin B	0.0182	0.2165	0.2552
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0377	0.0377
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0029
Echinococcus multilocularis	muscleblind protein	0.0145	0.168	0.168
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0377	0.0444
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0598	0.0699
Echinococcus multilocularis	elongin b	0.0182	0.2165	0.2165
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0024	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0453	0.0529
Echinococcus granulosus	elongin b	0.0182	0.2165	0.2552
Schistosoma mansoni	hypothetical protein	0.0165	0.1933	0.2279
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.023	0.0269
Echinococcus granulosus	expressed conserved protein	0.009	0.0965	0.1138
Echinococcus multilocularis	tumor protein p63	0.0408	0.5087	0.5087
Schistosoma mansoni	hypothetical protein	0.0039	0.0313	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0333	0.0389
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0429	0.0501
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0429	0.0501
Schistosoma mansoni	hypothetical protein	0.0033	0.023	0.0271
Brugia malayi	TAR-binding protein	0.0062	0.0598	0.0699
Entamoeba histolytica	hypothetical protein	0.0039	0.0313	0.2268
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0377	0.0444
Brugia malayi	Muscleblind-like protein	0.0145	0.168	0.1963
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.008	0.084	0.7878
Schistosoma mansoni	hypothetical protein	0.0047	0.0408	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.0117
Echinococcus granulosus	geminin	0.0165	0.1933	0.2279
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.037
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0119	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0145	0.168	0.1963
Brugia malayi	transcription elongation factor B polypeptide 1, putative	0.0039	0.0313	0.0366
Echinococcus multilocularis	transcription elongation factor b polypeptide 1	0.0039	0.0313	0.0313
Brugia malayi	RNA binding protein	0.0062	0.0598	0.0699
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0598	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2164	0.2529
Echinococcus granulosus	tumor protein p63	0.0408	0.5087	0.5998
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.2776	0.3273
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0598	0.0699
Toxoplasma gondii	hypothetical protein	0.0037	0.0281	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.01	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.1571	0.1853
Brugia malayi	hypothetical protein	0.0676	0.8559	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.0117
Brugia malayi	hypothetical protein	0.023	0.2776	0.3243
Echinococcus multilocularis	microtubule associated protein 2	0.067	0.848	0.848
Echinococcus granulosus	muscleblind protein	0.0145	0.168	0.1981
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0429	0.0501
Echinococcus granulosus	transcription elongation factor b polypeptide 1	0.0039	0.0313	0.0369
Brugia malayi	hypothetical protein	0.0016	0.0006	0.0007
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0024	0.139
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0429	0.0501
Onchocerca volvulus		0.0326	0.4021	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0377	0.0444
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0377	0.0377
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.01	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0598	0.0699
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0598	0.0706
Brugia malayi	CHE-14 protein	0.0041	0.0333	0.0389
Schistosoma mansoni	hypothetical protein	0.0165	0.1933	0.2279
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0119	1
Brugia malayi	hypothetical protein	0.0182	0.2164	0.2529
Loa Loa (eye worm)	hypothetical protein	0.023	0.2776	0.3243
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0408	0.0408
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.0117
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.01	1
Onchocerca volvulus		0.006	0.0575	0.1212
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0119	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0575	0.0672
Echinococcus multilocularis	protein patched	0.0041	0.0333	0.0333
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0281	1
Schistosoma mansoni	hypothetical protein	0.004	0.0314	0.037
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0575	0.0678
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.01	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 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)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	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: CHEMBL1712630

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 1481021