TDR Targets

Basic information

Technical information

TDR Targets ID: 1869576
Name: MLS000877356
MW: 437.463 | Formula: C24H24FN3O4
H donors: 0 H acceptors: 3 LogP: 2.83 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc2c(c1)C(=O)C1(C3(O2)CCN(CC3)C(=O)C(C)C)ON=C(C1)c1cccnc1
InChi: 1S/C24H24FN3O4/c1-15(2)22(30)28-10-7-23(8-11-28)24(13-19(27-32-24)16-4-3-9-26-14-16)21(29)18-12-17(25)5-6-20(18)31-23/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3
InChiKey: BHMSHEFNEMQWIK-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

SMR000451092

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	APEX nuclease (multifunctional DNA repair enzyme) 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	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
Wolbachia endosymbiont of Brugia malayi	exonuclease III	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
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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
Plasmodium berghei	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trypanosoma cruzi	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
Schistosoma japonicum	ko:K10772 AP endonuclease 2, putative	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
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	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
Trichomonas vaginalis	ap endonuclease, putative	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
Neospora caninum	hypothetical protein	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
Cryptosporidium parvum	conserved hypothetical 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
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Theileria parva	hypothetical protein	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
Treponema pallidum	exodeoxyribonuclease (exoA)	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
Leishmania donovani	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K10771 AP endonuclease 1, putative	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
Plasmodium knowlesi	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	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
Plasmodium yoelii	putative AP endonuclease-related	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
Cryptosporidium hominis	dna-(apurinic or apyrimidinic site) lyase	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
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	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
Leishmania mexicana	apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0128	0.0227
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0128	0.0106
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0128	0.0019
Schistosoma mansoni	ap endonuclease	0.0023	0.0022	0.0022
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0216	0.0216
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0165	0.0165
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0023	0.0022	0.0022
Loa Loa (eye worm)	inositol-1	0.0044	0.0134	0.0134
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0044	0.0134	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0271	0.1358	0.1339
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0128	0.0106
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0023	0.0022	0.5
Brugia malayi	beta-lactamase family protein	0.0042	0.0128	0.0128
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.188	1	1
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0044	0.0134	0.0112
Loa Loa (eye worm)	hypothetical protein	0.004	0.0116	0.0116
Brugia malayi	beta-lactamase family protein	0.0042	0.0128	0.0128
Brugia malayi	Inositol-1	0.0044	0.0134	0.0134
Trichomonas vaginalis	inositol monophosphatase, putative	0.0044	0.0134	0.0239
Echinococcus multilocularis	inositol monophosphatase 1	0.0044	0.0134	0.0134
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0128	0.0227
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.188	1	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0134	0.0112
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.188	1	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0044	0.0134	0.0239
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0165	0.0165
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0128	0.0128
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0023	0.0022	0.0022
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0116	0.0116
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0134	0.0112
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0128	0.0106
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0039	0.011	0.0088
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0128	0.0128
Toxoplasma gondii	ABC1 family protein	0.0042	0.0128	0.0106
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0128	0.0106
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0165	0.0165
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0128	0.0227
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.188	1	1
Schistosoma mansoni	inositol monophosphatase	0.0044	0.0134	0.0134
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0165	0.0165
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0128	0.0106
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0128	0.0019
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0128	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0128	0.0128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0165	0.0165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0165	0.0165
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0128	0.0128
Echinococcus granulosus	inositol monophosphatase 1	0.0044	0.0134	0.0134
Echinococcus granulosus	thymidylate synthase	0.188	1	1
Brugia malayi	hypothetical protein	0.0894	0.4705	0.4705
Schistosoma mansoni	inositol monophosphatase	0.0044	0.0134	0.0134
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0134	0.0112
Mycobacterium ulcerans	thymidylate synthase	0.188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0128	0.0128
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0128	0.0106
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.188	1	1
Onchocerca volvulus		0.188	1	1
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0128	0.0106
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0128	0.0106
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0128	0.0128
Schistosoma mansoni	ap endonuclease	0.0023	0.0022	0.0022
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0128	0.0106
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0044	0.0134	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0128	0.0106
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0894	0.4705	0.4693
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.188	1	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0044	0.0134	0.0239
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0023	0.0022	0.0022
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0216	0.0216
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0128	0.0128
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0128	0.0128
Leishmania major	hypothetical protein, conserved	0.0042	0.0128	0.0106
Brugia malayi	beta-lactamase	0.0042	0.0128	0.0128
Trichomonas vaginalis	esterase, putative	0.0042	0.0128	0.0227
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0044	0.0134	0.0112
Loa Loa (eye worm)	thymidylate synthase	0.188	1	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.0128	0.0106
Echinococcus multilocularis	thymidylate synthase	0.188	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0128	0.0128
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0165	0.0165
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.188	1	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0023	0.0022	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0216	0.0216
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0128	0.0128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0165	0.0165
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0216	0.0216
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0165	0.0165
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0128	0.0128
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0128	0.0227
Trichomonas vaginalis	conserved hypothetical protein	0.0894	0.4705	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0023	0.0022	0.0022
Mycobacterium tuberculosis	Hypothetical protein	0.0894	0.4705	0.4693
Schistosoma mansoni	hypothetical protein	0.004	0.0116	0.0116
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0134	0.0112
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0128	0.0227
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0128	0.0106

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0224 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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: CHEMBL3184175

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 1869576