TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 633.011 | Formula: C31H28ClF3N2O7
H donors: 2 H acceptors: 5 LogP: 2.67 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1)OC)c1cccc(c1)Cl
InChi: 1S/C29H27ClN2O5.C2HF3O2/c1-32-26(33)23-24(27(32)34)29(28(35)37-3,16-17-8-5-4-6-9-17)31-25(23)19-12-13-21(22(15-19)36-2)18-10-7-11-20(30)14-18;3-2(4,5)1(6)7/h4-15,23-25,31H,16H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChiKey: NXUWTZSCZZVZGE-OANXMZBQSA-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Loa Loa (eye worm)	RecQ helicase	0.0029	0.0782	0.1464
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1319	0.1319
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0065	0.2111	0.7752
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0152	0.5345	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1755	0.2407
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0065	0.2111	0.7597
Entamoeba histolytica	hypothetical protein	0.0043	0.1318	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0072	0.0099
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1319	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0065	0.2111	0.2895
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1319	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1492	0.2791
Brugia malayi	isocitrate dehydrogenase	0.0065	0.2111	0.3949
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1319	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1755	0.3283
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0008	0	0.5
Echinococcus multilocularis	Smad4	0.001	0.0072	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1319	0.2468
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0426	0.1102
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1319	0.2468
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.2641	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0012	0.0152	0.0208
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.2111	0.787
Schistosoma mansoni	Smad4	0.001	0.0072	0.0099
Plasmodium vivax	ataxin-2 like protein, putative	0.0079	0.2641	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1319	0.4009
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1319	0.181
Echinococcus multilocularis	bloom syndrome protein	0.0029	0.0782	0.1073
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0065	0.2111	0.2895
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1319	0.181
Entamoeba histolytica	recQ family helicase, putative	0.0015	0.0282	0.214
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1319	0.181
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1319	0.1319
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.2111	0.7752
Schistosoma mansoni	smad1 5 8 and	0.001	0.0072	0.0099
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.2111	0.7752
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1319	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0015	0.0282	0.2138
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0152	0.5345	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1319	0.4397
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0072	0.0135
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.0282	0.1068
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0012	0.0152	0.00000000081115
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1755	0.2407
Schistosoma mansoni	hypothetical protein	0.0043	0.1318	0.1808
Schistosoma mansoni	hypothetical protein	0.0104	0.3561	0.4885
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.1492	0.2046
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1318	0.1808
Schistosoma mansoni	DNA helicase recq5	0.0012	0.0152	0.0208
Mycobacterium ulcerans	lipase LipD	0.0043	0.1319	1
Entamoeba histolytica	hypothetical protein	0.0043	0.1318	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0065	0.2111	0.2895
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1319	0.1319
Echinococcus granulosus	bloom syndrome protein	0.0029	0.0782	0.1073
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.2111	0.787
Entamoeba histolytica	hypothetical protein	0.0043	0.1318	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1755	0.2407
Brugia malayi	beta-lactamase	0.0043	0.1319	0.2468
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.1492	0.2791
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1319	0.1319
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1755	0.2407
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.2641	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1319	0.4397
Schistosoma mansoni	hypothetical protein	0.0048	0.1492	0.2046
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.1492	0.2791
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0012	0.0152	0.0208
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.505	0.9448
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0284
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0065	0.2111	0.787
Schistosoma mansoni	smad1 5 8 and	0.001	0.0072	0.0099
Leishmania major	hypothetical protein, conserved	0.0043	0.1319	0.4995
Brugia malayi	Bloom's syndrome protein homolog	0.0029	0.0782	0.1464
Brugia malayi	Isocitrate dehydrogenase	0.0065	0.2111	0.3949
Echinococcus granulosus	GPCR family 2	0.0048	0.1492	0.2046
Brugia malayi	MH1 domain containing protein	0.001	0.0072	0.0135
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1755	0.2407
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0072	0.0099
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0012	0.0152	0.0284
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0152	0.5345	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0072	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1319	0.2468
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1319	0.2468
Schistosoma mansoni	hypothetical protein	0.0205	0.729	1
Entamoeba histolytica	hypothetical protein	0.0043	0.1318	1
Leishmania major	hypothetical protein, conserved	0.0079	0.2641	1
Echinococcus multilocularis	smad	0.001	0.0072	0.0099
Echinococcus multilocularis	isocitrate dehydrogenase	0.0065	0.2111	0.2895
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1319	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1319	0.2468
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0065	0.2111	0.3949
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1319	0.2468
Giardia lamblia	Sgs1 DNA helicase, putative	0.0012	0.0152	0.5
Loa Loa (eye worm)	Smad1	0.001	0.0072	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2641	0.4941
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1319	0.1319
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1319	1
Schistosoma mansoni	hypothetical protein	0.0205	0.729	1
Schistosoma mansoni	hypothetical protein	0.0048	0.1492	0.2046
Onchocerca volvulus		0.0043	0.1319	0.5
Brugia malayi	MH2 domain containing protein	0.001	0.0072	0.0135
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.2641	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0029	0.0782	0.593
Schistosoma mansoni	DNA helicase recq1	0.0012	0.0152	0.0208
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1319	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0012	0.0152	0.0208
Schistosoma mansoni	smad	0.001	0.0072	0.0099
Schistosoma mansoni	hypothetical protein	0.0048	0.1492	0.2046
Trypanosoma brucei	PAB1-binding protein , putative	0.0079	0.2641	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0065	0.2111	0.7752
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0012	0.0152	0.0208
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.2111	0.2895
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1319	0.1319
Brugia malayi	MH2 domain containing protein	0.0144	0.505	0.9448
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0036	0.1024	0.1404
Brugia malayi	hypothetical protein	0.0043	0.1318	0.2466
Echinococcus multilocularis	GPCR, family 2	0.0048	0.1492	0.2046
Echinococcus granulosus	Smad4	0.001	0.0072	0.0099
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.2111	0.7992
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1319	0.4397
Loa Loa (eye worm)	hypothetical protein	0.0146	0.5115	0.957
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3561	0.6663
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1319	0.181
Brugia malayi	hypothetical protein	0.0079	0.2641	0.4941
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0036	0.1024	0.1404
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0012	0.0152	0.0284
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.1492	0.2046
Echinococcus multilocularis	geminin	0.0205	0.729	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0072	0.0099
Onchocerca volvulus		0.0043	0.1319	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.1319	0.2468
Brugia malayi	hypothetical protein	0.0051	0.1601	0.2996
Echinococcus granulosus	geminin	0.0205	0.729	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1319	0.2468
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1319	0.1319
Schistosoma mansoni	hypothetical protein	0.0036	0.1024	0.1404
Schistosoma mansoni	blooms syndrome DNA helicase	0.0023	0.0556	0.0763
Brugia malayi	MH2 domain containing protein	0.001	0.0072	0.0135
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1319	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0025	0.0652	0.201
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.1492	0.2046
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.2111	0.2895
Brugia malayi	Smad1	0.001	0.0072	0.0135
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1319	0.1319
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.2111	0.2895
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0072	0.0099
Brugia malayi	MH1 domain containing protein	0.001	0.0072	0.0135
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1318	0.1808
Echinococcus granulosus	smad	0.001	0.0072	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5345	1
Brugia malayi	beta-lactamase family protein	0.0043	0.1319	0.2468
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1755	0.2407
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1319	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1755	0.3283
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1319	0.2468
Brugia malayi	latrophilin 2 splice variant baaae	0.0104	0.3561	0.6663
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0072	0.0135
Toxoplasma gondii	ABC1 family protein	0.0043	0.1319	0.469
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1755	0.2407
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.1492	0.2046
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1318	0.1808
Schistosoma mansoni	hypothetical protein	0.0048	0.1492	0.2046
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1319	0.1319
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0065	0.2111	0.2111
Toxoplasma gondii	LsmAD domain-containing protein	0.0079	0.2641	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1319	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.505	0.9448
Trichomonas vaginalis	DNA helicase recq, putative	0.0029	0.0782	0.593
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0012	0.0152	0.0284
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.2641	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0072	0.0099
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.1492	0.2791
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1319	0.1319
Trichomonas vaginalis	esterase, putative	0.0043	0.1319	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1319	1
Onchocerca volvulus		0.0043	0.1319	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1319	0.2468

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.3078 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	50.1187 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)	50.1187 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

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: CHEMBL3194923

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 1857219