TDR Targets

Basic information

Technical information

TDR Targets ID: 1701732
Name: UPCMLD16BSDN001117:001
MW: 508.009 | Formula: C28H30ClN3O4
H donors: 0 H acceptors: 4 LogP: 3.41 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCCCN1CC(=O)N2[C@](C1=O)(Cc1ccccc1)[C@H]1C(=O)N(C(=O)[C@H]1[C@H]2c1ccc(cc1)Cl)CC
InChi: 1S/C28H30ClN3O4/c1-3-5-15-30-17-21(33)32-24(19-11-13-20(29)14-12-19)22-23(26(35)31(4-2)25(22)34)28(32,27(30)36)16-18-9-7-6-8-10-18/h6-14,22-24H,3-5,15-17H2,1-2H3/t22-,23-,24-,28-/m1/s1
InChiKey: VHPFTVMBYYNNHL-CBUXHAPBSA-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	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	APEX nuclease (multifunctional DNA repair enzyme) 1	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Brugia malayi	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Schistosoma japonicum	ko:K10771 AP endonuclease 1, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K10772 AP endonuclease 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium parvum	conserved hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Treponema pallidum	exodeoxyribonuclease (exoA)	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	Get druggable targets OG5_126768	All targets in OG5_126768
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
Wolbachia endosymbiont of Brugia malayi	exonuclease III	Get druggable targets OG5_126768	All targets in OG5_126768
Theileria parva	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania braziliensis	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Neospora caninum	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania infantum	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium knowlesi	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania mexicana	apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma congolense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
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
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium yoelii	putative AP endonuclease-related	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Entamoeba histolytica	exodeoxyribonuclease III, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium berghei	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei gambiense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Toxoplasma gondii	exonuclease III APE	Get druggable targets OG5_126768	All targets in OG5_126768
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
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania donovani	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium hominis	dna-(apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768

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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.682	0.682
Loa Loa (eye worm)	heat shock protein 90	0.007	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.007	1	1
Leishmania major	heat shock protein 83-1	0.007	1	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0029	0.1287	0.1287
Giardia lamblia	Heat shock protein HSP 90-alpha	0.007	1	1
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0056	0.6994	0.6994
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0056	0.6994	0.6994
Trypanosoma brucei	heat shock protein 90, putative	0.007	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0029	0.1287	0.1287
Trypanosoma cruzi	heat shock protein 85, putative	0.007	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.007	1	1
Trypanosoma brucei	heat shock protein 84, putative	0.0029	0.1287	0.1287
Echinococcus multilocularis	heat shock protein	0.007	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0056	0.6994	0.6994
Trypanosoma brucei	heat shock protein 90, putative	0.007	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.007	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0029	0.1287	0.1287
Leishmania major	heat shock protein 83-1	0.007	1	1
Leishmania major	heat shock protein 83-1	0.007	1	1
Schistosoma mansoni	endoplasmin	0.007	1	1
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Trichomonas vaginalis	endoplasmin, putative	0.0043	0.4293	0.4293
Trypanosoma cruzi	Heat shock protein 83, putative	0.007	1	1
Schistosoma mansoni	endoplasmin	0.007	1	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0056	0.6994	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0056	0.6994	0.6994
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.682	0.682
Trichomonas vaginalis	heat shock protein, putative	0.0056	0.6994	0.6994
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.682	0.682
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0029	0.1287	0.1287
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0029	0.1287	0.1287
Leishmania major	heat shock protein 83-1	0.007	1	1
Loa Loa (eye worm)	heat shock protein 75	0.0029	0.1287	0.1287
Leishmania major	heat shock protein 83-1	0.007	1	1
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Plasmodium falciparum	endoplasmin, putative	0.0043	0.4293	0.4293
Leishmania major	heat shock protein 83-1	0.007	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.3867	0.3867
Plasmodium vivax	heat shock protein, putative	0.0029	0.1287	0.1287
Echinococcus multilocularis	endoplasmin	0.0056	0.6994	0.6994
Entamoeba histolytica	heat shock protein 90, putative	0.007	1	1
Plasmodium vivax	heat shock protein 86, putative	0.007	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.007	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.4293	0.4293
Plasmodium vivax	endoplasmin, putative	0.007	1	1
Trypanosoma cruzi	heat shock protein, putative	0.0029	0.1287	0.1287
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.682	0.682
Toxoplasma gondii	Hsp90 domain-containing protein	0.0029	0.1287	0.1287
Leishmania major	heat shock protein 83-1	0.007	1	1
Brugia malayi	heat shock protein 90	0.007	1	1
Plasmodium vivax	heat shock protein 90, putative	0.0029	0.1287	0.1287
Leishmania major	heat shock protein 83-1	0.007	1	1
Leishmania major	heat shock protein 83-1	0.007	1	1
Echinococcus multilocularis	heat shock protein 90	0.0056	0.6994	0.6994
Echinococcus granulosus	heat shock protein	0.007	1	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0056	0.6994	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0029	0.1287	0.1287
Trypanosoma cruzi	heat shock protein 90, putative	0.0042	0.3951	0.3951
Entamoeba histolytica	heat shock protein 90, putative	0.007	1	1
Plasmodium falciparum	heat shock protein 90	0.007	1	1
Leishmania major	heat shock protein 83-1	0.007	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.007	1	1
Schistosoma mansoni	heat shock protein	0.007	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.7861	0.7861
Leishmania major	heat shock protein 83-1	0.007	1	1
Leishmania major	heat shock protein 83-1	0.007	1	1
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Treponema pallidum	heat shock protein 90	0.0056	0.6994	1
Echinococcus granulosus	endoplasmin	0.0056	0.6994	0.6994
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3867	0.3867
Giardia lamblia	Grp94/Hsp90	0.0056	0.6994	0.6994
Leishmania major	heat shock protein 83-1	0.007	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.682	0.682
Loa Loa (eye worm)	endoplasmin	0.007	1	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0056	0.6994	1
Schistosoma mansoni	hypothetical protein	0.0041	0.3867	0.3867
Leishmania major	heat shock protein 83-1	0.007	1	1
Toxoplasma gondii	heat shock protein 75, putative	0.0029	0.1287	0.1287
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0029	0.1287	0.5
Leishmania major	heat shock protein 83-1	0.007	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.7861	0.7861
Leishmania major	heat shock protein, putative	0.0029	0.1287	0.1287
Mycobacterium ulcerans	heat shock protein 90	0.0056	0.6994	1
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0056	0.6994	0.6994
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.682	0.682
Trichomonas vaginalis	heat shock protein, putative	0.0056	0.6994	0.6994
Loa Loa (eye worm)	hypothetical protein	0.006	0.7861	0.7861
Brugia malayi	Hsp90 protein	0.0029	0.1287	0.1287
Toxoplasma gondii	heat shock protein HSP90	0.007	1	1
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Echinococcus granulosus	heat shock protein 90	0.0056	0.6994	0.6994
Leishmania major	heat shock protein 83-1	0.007	1	1
Echinococcus granulosus	heat shock protein 90	0.007	1	1
Schistosoma mansoni	heat shock protein	0.007	1	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0056	0.6994	0.6994
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.682	0.682
Trichomonas vaginalis	heat shock protein, putative	0.007	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.682	0.682
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.682	0.682
Trypanosoma brucei	heat shock protein, putative	0.007	1	1
Leishmania major	heat shock protein 83-1	0.007	1	1
Schistosoma mansoni	heat shock protein	0.0029	0.1287	0.1287
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.7861	0.7861
Echinococcus multilocularis	heat shock protein 90	0.007	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0532 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 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)	7.0795 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.9349 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (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: CHEMBL2143695

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1701732