TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.448 | Formula: C23H24N2O4
H donors: 0 H acceptors: 2 LogP: 3.87 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1ccccc1)CC1CC1
InChi: 1S/C23H24N2O4/c1-27-19-8-5-9-20(12-19)28-16-21-13-22(24-29-21)23(26)25(15-18-10-11-18)14-17-6-3-2-4-7-17/h2-9,12-13,18H,10-11,14-16H2,1H3
InChiKey: IMCGRQKEZLFPIC-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

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

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 %
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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Cell death protein 3 homolog	0.0455	0.4193	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Echinococcus multilocularis	geminin	0.0205	0.1535	0.1437
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0089	0.0306	0.0194
Entamoeba histolytica	hypothetical protein	0.0071	0.0115	0.5
Plasmodium falciparum	metacaspase-like protein	0.0366	0.3247	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0366	0.3247	0.5
Entamoeba histolytica	hypothetical protein	0.0071	0.0115	0.5
Plasmodium vivax	metacaspase 1, putative	0.0366	0.3247	0.5
Loa Loa (eye worm)	hypothetical protein	0.0295	0.2493	0.5945
Entamoeba histolytica	hypothetical protein	0.0071	0.0115	0.5
Loa Loa (eye worm)	hypothetical protein	0.0366	0.3247	0.7744
Schistosoma mansoni	caspase-7 (C14 family)	0.1001	1	1
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0366	0.3247	0.3169
Echinococcus granulosus	muscleblind protein	0.0295	0.2493	0.2406
Plasmodium vivax	hypothetical protein, conserved	0.0366	0.3247	0.5
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0062	0.0016	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Echinococcus multilocularis	caspase 8	0.0366	0.3247	0.3169
Trypanosoma brucei	metacaspase	0.0366	0.3247	1
Echinococcus multilocularis	muscleblind protein 1	0.0295	0.2493	0.2406
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0128	0.0726	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0366	0.3247	0.7744
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0893	0.2129
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Plasmodium falciparum	metacaspase 1	0.0366	0.3247	0.5
Trypanosoma brucei	metacaspase MCA2	0.0366	0.3247	1
Brugia malayi	hypothetical protein	0.0089	0.0306	0.073
Echinococcus multilocularis	caspase 2	0.0455	0.4193	0.4126
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0366	0.3247	0.5
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0128	0.0726	1
Brugia malayi	Cell death protein 3 precursor	0.0455	0.4193	1
Trypanosoma cruzi	metacaspase, putative	0.0366	0.3247	0.5
Loa Loa (eye worm)	hypothetical protein	0.0295	0.2493	0.5945
Brugia malayi	MH2 domain containing protein	0.0144	0.0893	0.2129
Schistosoma mansoni	hypothetical protein	0.0205	0.1535	0.1437
Echinococcus multilocularis	caspase 3	0.0635	0.6113	0.6068
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Echinococcus granulosus	caspase 8	0.0366	0.3247	0.3169
Echinococcus granulosus	apoptotic protease activating factor 1	0.0089	0.0306	0.0194
Echinococcus multilocularis	muscleblind protein	0.0295	0.2493	0.2406
Echinococcus granulosus	caspase 3	0.0635	0.6113	0.6068
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Leishmania major	metacaspase, putative	0.0366	0.3247	0.5
Trypanosoma cruzi	metacaspase 5, putative	0.0366	0.3247	0.5
Loa Loa (eye worm)	hypothetical protein	0.0455	0.4193	1
Trypanosoma cruzi	metacaspase, putative	0.0366	0.3247	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0366	0.3247	0.5
Trypanosoma cruzi	metacaspase, putative	0.0366	0.3247	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0366	0.3247	0.5
Entamoeba histolytica	hypothetical protein	0.0071	0.0115	0.5
Trypanosoma cruzi	metacaspase 5, putative	0.0366	0.3247	0.5
Trypanosoma brucei	Metacaspase-4	0.0366	0.3247	1
Schistosoma mansoni	hypothetical protein	0.0089	0.0306	0.0194
Echinococcus granulosus	geminin	0.0205	0.1535	0.1437
Brugia malayi	hypothetical protein	0.0071	0.0115	0.0273
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0366	0.3247	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0366	0.3247	0.5
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.1001	1	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0366	0.3247	0.5
Echinococcus granulosus	caspase	0.1001	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0366	0.3247	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0893	0.2129
Trypanosoma brucei	metacaspase MCA3	0.0366	0.3247	1
Echinococcus granulosus	caspase 2	0.0455	0.4193	0.4126
Trichomonas vaginalis	conserved hypothetical protein	0.0366	0.3247	0.5
Trypanosoma cruzi	metacaspase, putative	0.0366	0.3247	0.5
Trypanosoma brucei	metacaspase 5, putative	0.0366	0.3247	1
Trichomonas vaginalis	conserved hypothetical protein	0.0366	0.3247	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.1535	0.1437
Schistosoma mansoni	caspase-3 (C14 family)	0.1001	1	1
Echinococcus multilocularis	caspase	0.1001	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0455	0.4193	0.4126
Brugia malayi	Muscleblind-like protein	0.0295	0.2493	0.5945
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0306	0.073

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.4125 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)	1.7783 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)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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)	17.7828 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)	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)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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)	44.6684 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
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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
Saccharomyces cerevisiae	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: CHEMBL1528650

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 1393527