TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.265 | Formula: C16H11F3N2O3
H donors: 2 H acceptors: 5 LogP: 3.3 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.Oc1cc(cc2c1nccc2)c1cccnc1
InChi: 1S/C14H10N2O.C2HF3O2/c17-13-8-12(11-4-1-5-15-9-11)7-10-3-2-6-16-14(10)13;3-2(4,5)1(6)7/h1-9,17H;(H,6,7)
InChiKey: BMTSJDOSCOIYID-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

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0147	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0147	0.0147
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6715	1
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0147	0.0147
Trypanosoma brucei	unspecified product	0.0023	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1679	0.2501
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0147	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6715	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0219
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.004	0.006
Echinococcus granulosus	zinc finger protein	0.0024	0.0166	0.0166
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0147	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1239	0.1239
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.2798	0.2798
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0147	0.0147
Echinococcus granulosus	dna polymerase eta	0.0023	0.0147	0.0147
Brugia malayi	PHD-finger family protein	0.003	0.0516	0.0561
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0147	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0147	0.5
Brugia malayi	Bromodomain containing protein	0.0091	0.3802	0.5565
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0147	0.0147
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Schistosoma mansoni	bromodomain containing protein	0.0076	0.3033	0.3033
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0147	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0147	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1239	0.1239
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.036	0.036
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.2798	0.2798
Schistosoma mansoni	hypothetical protein	0.0025	0.0235	0.0235
Echinococcus multilocularis	geminin	0.0205	1	1
Echinococcus multilocularis	zinc finger protein	0.0024	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1399	0.2083
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0147	0.0147
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3522	0.5245
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0147	0.0219
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0147	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.036	0.036
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.036	0.036
Schistosoma mansoni	zinc finger protein	0.0024	0.0166	0.0166
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0147	0.0147
Leishmania major	DNA polymerase eta, putative	0.0023	0.0147	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0147	0.5
Brugia malayi	Bromodomain containing protein	0.0046	0.1394	0.1898
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0235	0.035
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0147	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0147	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.6715	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0147	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0147	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0147	0.5
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0147	0.0147
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1554	0.2314

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	15.64 uM	PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]	ChEMBL.	No reference
Potency (functional)	2.3323 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)	2.8184 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	6.5131 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)	8.9125 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)	10.3225 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)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	25.1189 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)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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
Homo sapiens	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: CHEMBL1602252

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1440942