TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.346 | Formula: C20H17FO3
H donors: 0 H acceptors: 1 LogP: 3.28 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C=C(C[C@H](C1)c1ccc(cc1)F)c1ccc2c(c1)OCCO2
InChi: 1S/C20H17FO3/c21-17-4-1-13(2-5-17)15-9-16(11-18(22)10-15)14-3-6-19-20(12-14)24-8-7-23-19/h1-6,11-12,15H,7-10H2/t15-/m1/s1
InChiKey: KCPMUJPZYHFWBV-OAHLLOKOSA-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	GNAS complex locus	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
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 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
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)	GTP-binding regulatory protein Gs alpha-S chain	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

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Brugia malayi	latrophilin 2 splice variant baaae	0.019	0.3297	0.3194
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Schistosoma mansoni	hypothetical protein	0.0088	0.0917	0.0966
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0151	0.0159
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0151	0.0159
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0163	0.2652	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.045	0.0474
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0164	0.2672	0.2814
Loa Loa (eye worm)	pip kinase 2	0.0164	0.2672	0.2559
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0279	0.5348	0.5277
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0088	0.0917	0.0778
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0163	0.2652	0.254
Schistosoma mansoni	hypothetical protein	0.0205	0.3627	0.382
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2672	0.2559
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	0.5
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.1098	0.0961
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0279	0.5348	0.5277
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0151	0.0159
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.045	0.0474
Echinococcus granulosus	GPCR family 2	0.0088	0.0917	0.0778
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.1098	0.0961
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.1098	0.5
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.1098	0.5
Schistosoma mansoni	hypothetical protein	0.019	0.3297	0.3473
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.1098	0.0961
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0479	1	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.3297	0.3194
Onchocerca volvulus		0.0164	0.2672	1
Brugia malayi	Pip kinase protein 2	0.0164	0.2672	0.2559
Brugia malayi	RNA binding protein	0.0068	0.045	0.0303
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0107	0.1348	0.5
Schistosoma mansoni	hypothetical protein	0.0088	0.0917	0.0966
Echinococcus multilocularis	GPCR, family 2	0.0088	0.0917	0.0778
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0088	0.0917	0.0778
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0479	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.3627	0.382
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0163	0.2652	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.1098	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0088	0.0917	0.0778
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.045	0.0474
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	1
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0164	0.2672	0.2559
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0279	0.5348	0.5277
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	0.5
Echinococcus multilocularis	geminin	0.0205	0.3627	0.3529
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0107	0.1348	0.4744
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0163	0.2652	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2652	0.254
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Trypanosoma brucei	polo-like protein kinase	0.0096	0.1098	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.1098	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.045	0.0474
Giardia lamblia	Kinase, PLK	0.0096	0.1098	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.045	0.0303
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.1098	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0279	0.5348	0.5277
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0088	0.0917	0.0778
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.1098	0.1156
Schistosoma mansoni	hypothetical protein	0.0088	0.0917	0.0966
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0107	0.1348	0.1215
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	0.5
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0917	0.0778
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.045	0.0303
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0088	0.0917	0.0778
Brugia malayi	Latrophilin receptor protein 2	0.0088	0.0917	0.0778
Echinococcus granulosus	peptidase Clp S14 family	0.0107	0.1348	0.1215
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0088	0.0917	0.0778
Echinococcus granulosus	tar DNA binding protein	0.0068	0.045	0.0303
Echinococcus granulosus	geminin	0.0205	0.3627	0.3529
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0457	0.9494	1
Brugia malayi	Probable ClpP-like protease	0.0163	0.2652	0.254
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.045	0.0474
Schistosoma mansoni	peptidase Clp (S14 family)	0.0163	0.2652	0.2794
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0107	0.1348	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Loa Loa (eye worm)	RNA binding protein	0.0068	0.045	0.0303
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0164	0.2672	0.2814
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0163	0.2652	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1098	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0479	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.045	0.0303
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.045	0.0303
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0164	0.2672	0.2559
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0163	0.2652	0.254
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0163	0.2652	1
Schistosoma mansoni	hypothetical protein	0.0088	0.0917	0.0966
Brugia malayi	TAR-binding protein	0.0068	0.045	0.0303

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 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 Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.2 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)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	30.1313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	79.4328 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: CHEMBL1554545

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 1426325