TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.469 | Formula: C22H28N2O3
H donors: 2 H acceptors: 2 LogP: 3.3 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(o1)c1ccc(cc1)C(=O)C)NC1CC(C)(C)NC(C1)(C)C
InChi: 1S/C22H28N2O3/c1-14(25)15-6-8-16(9-7-15)18-10-11-19(27-18)20(26)23-17-12-21(2,3)24-22(4,5)13-17/h6-11,17,24H,12-13H2,1-5H3,(H,23,26)
InChiKey: PQBWDPVIFUCERS-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	glucosidase, beta, acid	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
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
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
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
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
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Onchocerca volvulus	Glucosylceramidase homolog	Get druggable targets OG5_129423	All targets in OG5_129423
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
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	O-Glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.0358	0.063	0.1676
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0362	0.0646	0.1727
Echinococcus multilocularis	histone deacetylase 1	0.0252	0.0194	0.0153
Trichomonas vaginalis	histone deacetylase, putative	0.0252	0.0194	0.3
Brugia malayi	Carboxyl transferase domain containing protein	0.2552	0.962	1
Leishmania major	carboxylase, putative	0.1007	0.329	0.3226
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0439	0.6798
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0228	0.0095	0.0053
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0439	0.6798
Trichomonas vaginalis	histone deacetylase, putative	0.0252	0.0194	0.3
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.1007	0.329	1
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.1007	0.329	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0252	0.0194	0.01
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.1914	0.7005	1
Mycobacterium ulcerans	pyruvate carboxylase	0.1007	0.329	1
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0358	0.063	0.0541
Schistosoma mansoni	histone deacetylase	0.0252	0.0194	0.0153
Schistosoma mansoni	pyruvate carboxylase	0.1007	0.329	0.3262
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0362	0.0646	0.0071
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0358	0.063	0.0927
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.0358	0.063	0.0591
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.1007	0.329	0.3226
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0439	0.6798
Schistosoma mansoni	acetyl-CoA carboxylase	0.2645	1	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0362	0.0646	0.0061
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.1007	0.329	1
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.2645	1	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.1007	0.329	0.3262
Trypanosoma cruzi	histone deacetylase 1, putative	0.0252	0.0194	0.0172
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.3174	0.3146
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0362	0.0646	0.0799
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.0358	0.063	0.0591
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.2645	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0252	0.0194	0.3
Schistosoma mansoni	histone deacetylase	0.0252	0.0194	0.0153
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0451	0.101	1
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.0358	0.063	0.1676
Echinococcus granulosus	histone deacetylase 3	0.0252	0.0194	0.0153
Schistosoma mansoni	aspartate carbamoyltransferase	0.0228	0.0095	0.0053
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.1007	0.329	0.3262
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.1007	0.329	0.3226
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0362	0.0646	0.0799
Toxoplasma gondii	histone deacetylase HDAC2	0.0252	0.0194	0.01
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.0358	0.063	0.0591
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.0045	0.0698
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.0439	0.026
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.0451	0.101	1
Trypanosoma brucei	unspecified product	0.0662	0.1876	0.1798
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.2645	1	1
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0358	0.063	0.0927
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.0045	0.0698
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.0358	0.063	0.0541
Leishmania major	acetyl-CoA carboxylase, putative	0.2645	1	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.1007	0.329	0.5531
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0228	0.0095	0.0053
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0362	0.0646	0.0557
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0252	0.0194	0.3
Echinococcus multilocularis	histone deacetylase 3	0.0252	0.0194	0.0153
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.0358	0.063	0.0541
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.1007	0.329	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0439	0.6798
Trypanosoma cruzi	histone deacetylase 1, putative	0.0252	0.0194	0.0172
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.0358	0.063	0.1676
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0358	0.063	0.0541
Echinococcus granulosus	histone deacetylase 1	0.0252	0.0194	0.0153
Leishmania major	histone deacetylase, putative	0.0252	0.0194	0.01
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0439	0.6798
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.1007	0.329	0.3226
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0252	0.0194	0.3
Trichomonas vaginalis	histone deacetylase, putative	0.0252	0.0194	0.3
Wolbachia endosymbiont of Brugia malayi	Acetyl-CoA carboxylase, carboxyltransferase component	0.0358	0.063	0.1676
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.1007	0.329	1
Trichomonas vaginalis	histone deacetylase, putative	0.0252	0.0194	0.3
Chlamydia trachomatis	biotin carboxylase	0.0915	0.291	1
Leishmania major	histone deacetylase, putative	0.0252	0.0194	0.01
Toxoplasma gondii	pyruvate carboxylase	0.1007	0.329	0.3226
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.0439	0.026
Plasmodium vivax	histone deacetylase 1, putative	0.0252	0.0194	0.0144
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0362	0.0646	0.1727
Plasmodium falciparum	histone deacetylase 1	0.0252	0.0194	0.0144
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.2552	0.962	1
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.0358	0.063	0.0927
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.1007	0.329	0.3262
Trichomonas vaginalis	histone deacetylase, putative	0.0252	0.0194	0.3
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.1007	0.329	0.3262
Trypanosoma cruzi	acetyl-CoA carboxylase	0.1637	0.5872	1
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.1007	0.329	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.1007	0.329	0.5531
Trypanosoma brucei	acetyl-CoA carboxylase	0.2645	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0439	0.6798
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.0358	0.063	0.1676
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0252	0.0194	0.3
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.1914	0.7005	1
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0362	0.0646	0.0061
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.0358	0.063	0.1676
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.1007	0.329	1
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.0358	0.063	0.1676
Trichomonas vaginalis	hypothetical protein	0.0362	0.0646	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0	0.5
Trypanosoma brucei	histone deacetylase 1	0.0252	0.0194	0.01

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.8024 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)	11.2202 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)	13.1154 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 Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	16.3535 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	16.5113 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)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 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 Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1491162

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 1363617