TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.444 | Formula: C24H21F3N4O2
H donors: 1 H acceptors: 3 LogP: 4.79 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCc1noc(c1)Cn1nc(cc1C(=O)NCc1cccc(c1)C(F)(F)F)c1ccccc1
InChi: 1S/C24H21F3N4O2/c1-2-19-12-20(33-30-19)15-31-22(13-21(29-31)17-8-4-3-5-9-17)23(32)28-14-16-7-6-10-18(11-16)24(25,26)27/h3-13H,2,14-15H2,1H3,(H,28,32)
InChiKey: VBDVLWCDEJZQDR-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
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	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
Onchocerca volvulus		0.0093	0.0962	0.0871
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0032	0.0099	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0099	0.0114
Mycobacterium ulcerans	two component transcriptional regulator	0.0374	0.4875	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0032	0.0099	0.0114
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0498	0.0569
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0093	0.0962	0.2274
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (LuxR-family)	0.0367	0.4774	0.9758
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0032	0.0099	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0032	0.0099	0.0114
Brugia malayi	Pre-SET motif family protein	0.0651	0.8745	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0126	0.1417	0.3476
Schistosoma mansoni	lipoxygenase	0.0088	0.0888	0.208
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.034	0.0389
Brugia malayi	nuclear receptor NHR-88	0.0032	0.0099	0.0114
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.034	0.0636
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0232	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0093	0.0962	0.2274
Trypanosoma cruzi	hypothetical protein, conserved	0.0666	0.8946	1
Brugia malayi	Pre-SET motif family protein	0.0093	0.0962	0.11
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.034	0.0636
Leishmania major	hypothetical protein, conserved	0.0666	0.8946	1
Mycobacterium tuberculosis	Possible transcriptional regulatory protein	0.0367	0.4774	0.9758
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0032	0.0099	0.0114
Schistosoma mansoni	lipoxygenase	0.0126	0.1417	0.3476
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0077	0.0728	0.1658
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0093	0.0962	0.2274
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0032	0.0099	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0032	0.0099	0.0114
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0099	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0077	0.0728	0.0814
Mycobacterium ulcerans	hypothetical protein	0.0077	0.0728	0.1493
Mycobacterium tuberculosis	Probable transcriptional regulatory protein	0.0367	0.4774	0.9758
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0077	0.0728	0.1493
Trypanosoma brucei	hypothetical protein, conserved	0.0666	0.8946	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0093	0.0962	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0032	0.0099	0.0114
Schistosoma mansoni	hypothetical protein	0.0041	0.0232	0.035
Schistosoma mansoni	hypothetical protein	0.0205	0.2512	0.6365
Echinococcus multilocularis	X box binding protein 1	0.0303	0.389	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0498	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Echinococcus granulosus	histone lysine methyltransferase setb	0.0093	0.0962	0.2274
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0032	0.0099	0.0114
Brugia malayi	nuclear hormone receptor	0.0032	0.0099	0.0114
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.034	0.0636
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0651	0.8745	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0032	0.0099	0.0114
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0498	0.0569
Trichomonas vaginalis	set domain proteins, putative	0.0741	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0498	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.034	0.0636
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0099	0.0114
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0099	0.0114
Brugia malayi	Cytochrome P450 family protein	0.0036	0.0154	0.0176
Mycobacterium leprae	PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN	0.0367	0.4774	0.5
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0077	0.0728	0.0814
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0099	0.0114
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.009	0.0914	0.2148
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.0154	0.0176
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0126	0.1417	0.3476
Mycobacterium ulcerans	putative regulatory protein	0.0367	0.4774	0.9794
Plasmodium vivax	SET domain protein, putative	0.0093	0.0962	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0093	0.0962	0.2274
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0077	0.0728	0.0814
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.034	0.0636
Loa Loa (eye worm)	steroid hormone receptor	0.0032	0.0099	0.0114
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0077	0.0728	0.1493
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.034	0.0389
Mycobacterium tuberculosis	Possible two component transcriptional regulatory protein (probably LuxR-family)	0.0367	0.4774	0.9758
Mycobacterium ulcerans	nitrate/nitrite response regulator protein NarL	0.0374	0.4875	1
Echinococcus multilocularis	geminin	0.0205	0.2512	0.6365
Trypanosoma cruzi	hypothetical protein, conserved	0.0666	0.8946	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2512	0.6365
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Mycobacterium ulcerans	hypothetical protein	0.0077	0.0728	0.1493
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0032	0.0099	0.0114
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0077	0.0728	0.1493
Mycobacterium tuberculosis	Possible nitrate/nitrite response transcriptional regulatory protein NarL	0.0374	0.4875	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0093	0.0962	0.2274
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0032	0.0099	0.0114
Echinococcus granulosus	citrate lyase subunit beta protein	0.0077	0.0728	0.1658
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (probably LuxR/UhpA-family)	0.0367	0.4774	0.9758
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0032	0.0099	0.0114
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0093	0.0962	0.2274
Brugia malayi	photoreceptor-specific nuclear receptor	0.0032	0.0099	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0032	0.0099	0.0114
Brugia malayi	ecdysteroid receptor	0.0032	0.0099	0.0114
Schistosoma mansoni	hypothetical protein	0.0303	0.389	1
Echinococcus granulosus	X box binding protein 1	0.0303	0.389	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0099	0.0114
Echinococcus granulosus	geminin	0.0205	0.2512	0.6365
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.034	0.0636
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0099	0.0114
Mycobacterium ulcerans	hypothetical protein	0.0367	0.4774	0.9794
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.034	0.0636
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0099	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0232	0.0266
Brugia malayi	steroid hormone receptor	0.0032	0.0099	0.0114
Mycobacterium ulcerans	two component transcriptional regulatory protein DevR	0.0374	0.4875	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0962	0.11
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0032	0.0099	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 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)	14.581 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)	18.526 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)	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)	23.1093 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)	35.4813 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)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	79.4328 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
Potency (functional)	112.2018 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
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: CHEMBL1735558

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 1547478