TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 516.401 | Formula: C24H16F4N4O5
H donors: 3 H acceptors: 6 LogP: 3.42 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.Oc1ccc(cc1)CC1NC(=O)c2c(n3c1nc1ccc(cc1c3=O)F)nccc2
InChi: 1S/C22H15FN4O3.C2HF3O2/c23-13-5-8-17-16(11-13)22(30)27-19-15(2-1-9-24-19)21(29)26-18(20(27)25-17)10-12-3-6-14(28)7-4-12;3-2(4,5)1(6)7/h1-9,11,18,28H,10H2,(H,26,29);(H,6,7)
InChiKey: YVMDZZYSBLVQSW-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Toxoplasma gondii	thioredoxin reductase	0.0048	0.0177	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0072	0.0032
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0177	0.061
Trypanosoma brucei	trypanothione reductase	0.0048	0.0177	0.06
Onchocerca volvulus	Putative sulfate transporter	0.0202	0.1481	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.012	0.079	0.2719
Trichomonas vaginalis	conserved hypothetical protein	0.1205	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0072	0.0238
Brugia malayi	beta-lactamase	0.0036	0.0072	0.0249
Brugia malayi	glutathione reductase	0.0048	0.0177	0.061
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0072	0.0249
Mycobacterium ulcerans	lipase LipD	0.0036	0.0072	0.0032
Mycobacterium leprae	Probable transmembrane transport protein	0.0233	0.1747	0.4256
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.012	0.079	0.2727
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0177	0.061
Mycobacterium ulcerans	carbonic anhydrase	0.0499	0.4007	0.3983
Toxoplasma gondii	ABC1 family protein	0.0036	0.0072	0.408
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.011	0.0702	0.0801
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0233	0.1747	0.2131
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0072	0.0249
Brugia malayi	beta-lactamase family protein	0.0036	0.0072	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0072	0.0249
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.0177	0.2237
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.012	0.079	0.1971
Brugia malayi	hypothetical protein	0.0028	0.0003	0.0011
Chlamydia trachomatis	sulfate transporter	0.0032	0.004	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0072	0.3972
Mycobacterium tuberculosis	Probable oxidoreductase	0.0122	0.0806	0.0934
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0032	0.004	0.2255
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.012	0.079	0.2727
Echinococcus granulosus	carbonic anhydrase II	0.012	0.079	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0003	0.018
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0368	0.2896	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0003	0.0011
Brugia malayi	Thioredoxin reductase	0.0048	0.0177	0.061
Leishmania major	C-8 sterol isomerase-like protein	0.0368	0.2896	0.7226
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0072	0.0249
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.004	0.0127
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0003	0.018
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0122	0.0806	0.0934
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0072	0.0249
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0477	0.3815	0.4763
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.012	0.079	0.2727
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.0177	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0003	0.018
Plasmodium falciparum	thioredoxin reductase	0.0048	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0072	0.0249
Trypanosoma brucei	carbonic anhydrase-like protein	0.012	0.079	0.2719
Onchocerca volvulus		0.0202	0.1481	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0072	0.018
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.011	0.0702	0.0801
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0072	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1366	0.4717
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.011	0.0702	0.16
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.012	0.079	0.2719
Mycobacterium tuberculosis	Probable dehydrogenase	0.011	0.0702	0.0801
Mycobacterium tuberculosis	Probable reductase	0.011	0.0702	0.0801
Loa Loa (eye worm)	carbonic anhydrase 3	0.012	0.079	0.2727
Leishmania major	carbonic anhydrase family protein, putative	0.0499	0.4007	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0256	0.1939	0.2375
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0177	0.06
Schistosoma mansoni	carbonic anhydrase	0.0499	0.4007	1
Echinococcus multilocularis	carbonic anhydrase II	0.012	0.079	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0368	0.2896	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0072	0.0913
Leishmania major	trypanothione reductase	0.0048	0.0177	0.0433
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0122	0.0806	0.0934
Brugia malayi	beta-lactamase family protein	0.0036	0.0072	0.0249
Plasmodium vivax	sulfate transporter, putative	0.0032	0.004	0.2113
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0072	0.0249
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0368	0.2896	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0072	0.018
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0072	0.0238
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.011	0.0702	0.0801
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.011	0.0702	0.0801
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0072	0.0249
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0032	0.004	0.2255
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.004	0.0127
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.0177	0.0133
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0072	0.0032
Trichomonas vaginalis	conserved hypothetical protein	0.1205	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0072	0.0913
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0072	0.0032
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.1717	0.2093
Leishmania major	carbonic anhydrase-like protein	0.012	0.079	0.1965
Plasmodium vivax	glutathione reductase, putative	0.0048	0.0177	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.012	0.079	0.1971
Loa Loa (eye worm)	hypothetical protein	0.0368	0.2896	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0072	0.0238
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.004	0.0127
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.0177	0.2237
Plasmodium falciparum	glutathione reductase	0.0048	0.0177	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0961	0.7932	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0122	0.0806	0.1865
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0072	0.0249
Leishmania major	hypothetical protein, conserved	0.0036	0.0072	0.0172
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0499	0.4007	1
Entamoeba histolytica	carbonic anhydrase, putative	0.0499	0.4007	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1868874

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1121192