TDR Targets

Basic information

Technical information

TDR Targets ID: 1300621
Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2- methyl-5-piperidin-1-ylsulfonylbenzoate
MW: 517.638 | Formula: C26H35N3O6S
H donors: 2 H acceptors: 5 LogP: 4.31 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(NC(=O)NC12CC3CC(C2)CC(C1)C3)COC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCCC1
InChi: 1S/C26H35N3O6S/c1-17-5-6-21(36(33,34)29-7-3-2-4-8-29)12-22(17)24(31)35-16-23(30)27-25(32)28-26-13-18-9-19(14-26)11-20(10-18)15-26/h5-6,12,18-20H,2-4,7-11,13-16H2,1H3,(H2,27,28,30,32)
InChiKey: SBVDPCVQJWUYEQ-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-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 2-methyl-5-(1-piperidylsulfonyl)benzoate
2-methyl-5-(1-piperidylsulfonyl)benzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester
2-methyl-5-piperidinosulfonyl-benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester
[2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 2-methyl-5-piperidin-1-ylsulfonyl-benzoate
T5220497
MLS000336629
SMR000248241

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0434	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0246	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0434	0.011
Brugia malayi	TAR-binding protein	0.0131	0.5055	0.4888
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0184	0.0184
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0434	1
Echinococcus granulosus	tar DNA binding protein	0.0131	0.5055	0.4888
Echinococcus multilocularis	tar DNA binding protein	0.0131	0.5055	0.4888
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0021	0.0327	0.4987
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0434	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0434	0.3237
Echinococcus granulosus	PHD finger protein rhinoceros	0.0033	0.0881	0.0572
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0033	0.0881	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0434	0.0434
Plasmodium falciparum	phd finger protein, putative	0.0033	0.0881	1
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5055	0.4888
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0021	0.0327	0.3716
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0021	0.0327	0.4987
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5055	0.4888
Schistosoma mansoni	hypothetical protein	0.0205	0.823	0.817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Brugia malayi	RNA binding protein	0.0131	0.5055	0.4888
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0246	1	1
Loa Loa (eye worm)	RNA binding protein	0.0131	0.5055	0.5055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Toxoplasma gondii	PHD-finger domain-containing protein	0.0033	0.0881	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Toxoplasma gondii	FATC domain-containing protein	0.0028	0.0657	0.7452
Plasmodium vivax	hypothetical protein, conserved	0.0033	0.0881	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0184	0.0184
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0021	0.0329	0.016
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0028	0.0657	0.034
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.1183	0.0885
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Loa Loa (eye worm)	TAR-binding protein	0.0131	0.5055	0.5055
Toxoplasma gondii	PHD-finger domain-containing protein	0.0033	0.0881	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0184	0.0184
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0024	0.0487	0.4849
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0434	0.3237
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0246	1	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0033	0.0881	0.0572
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0246	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0131	0.5055	0.5055
Echinococcus granulosus	lysine specific demethylase 5A	0.004	0.1183	0.0885
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0434	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0109	0.4146	0.3948
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.1183	0.0885
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0246	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5055	0.4888
Onchocerca volvulus	Alhambra homolog	0.0033	0.0881	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0881	0.0881
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0434	1
Brugia malayi	PHD-finger family protein	0.0033	0.0881	0.0572
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0184	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.1443	0.1153
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0246	1	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0028	0.0657	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0487	0.0487
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0434	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0021	0.0327	0.4987
Echinococcus multilocularis	peregrin	0.0033	0.0881	0.0572
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0028	0.0657	0.034
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5055	0.4888
Echinococcus granulosus	geminin	0.0205	0.823	0.817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0657	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0434	0.3237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Loa Loa (eye worm)	jmjC domain-containing protein	0.0069	0.2409	0.2409
Loa Loa (eye worm)	phosphatidylinositol 3	0.0021	0.0327	0.0327
Echinococcus granulosus	peregrin	0.0033	0.0881	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Entamoeba histolytica	hypothetical protein	0.0028	0.0657	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Echinococcus granulosus	serine protein kinase ATM	0.0028	0.0657	0.034
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.1443	0.1153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Brugia malayi	RNA recognition motif domain containing protein	0.0131	0.5055	0.4888
Echinococcus multilocularis	geminin	0.0205	0.823	0.817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0434	0.0434
Loa Loa (eye worm)	PHD-finger family protein	0.0033	0.0881	0.0881
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Loa Loa (eye worm)	jmjC domain-containing protein	0.004	0.1183	0.1183
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Schistosoma mansoni	jumonji domain containing protein	0.0087	0.318	0.2949
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0184	0.139
Giardia lamblia	PHD finger protein 15	0.0033	0.0881	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0434	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0434	1
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5055	0.4888
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0434	1
Echinococcus multilocularis	serine protein kinase ATM	0.0028	0.0657	0.034
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0434	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0028	0.0657	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0184	0.0184
Brugia malayi	Bromodomain containing protein	0.0033	0.0881	0.0572
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0434	0.011
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0434	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0021	0.0329	0.0052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Schistosoma mansoni	hypothetical protein	0.0033	0.0881	0.0572
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0434	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0184	0.0184
Echinococcus multilocularis	lysine specific demethylase 5A	0.004	0.1183	0.0885
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0021	0.0327	0.4987
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0434	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0246	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.823	0.817
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0434	0.011
Brugia malayi	jmjC domain containing protein	0.0109	0.4146	0.3948
Brugia malayi	jmjC domain containing protein	0.004	0.1183	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0434	0.0434
Loa Loa (eye worm)	phosphatidylinositol 3	0.0021	0.0327	0.0327
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0109	0.4146	0.3948
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0246	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0434	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0021	0.0327	0.4987
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0434	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1906	0.1906

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 12.5893 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)	14.7157 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)	16.3601 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)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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: CHEMBL1414680

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 1300621