TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.416 | Formula: C23H19N3O2
H donors: 2 H acceptors: 3 LogP: 4.25 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncc(c(n1)c1ccc(cc1O)OCc1ccccc1)c1ccccc1
InChi: 1S/C23H19N3O2/c24-23-25-14-20(17-9-5-2-6-10-17)22(26-23)19-12-11-18(13-21(19)27)28-15-16-7-3-1-4-8-16/h1-14,27H,15H2,(H2,24,25,26)
InChiKey: MFOLFNOAAAKJMQ-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.1324	0.3697	0.3656
Schistosoma mansoni	hypothetical protein	0.0041	0.0082	0.0082
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.2725	0.2725
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.0086	0.0086
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0019	0.0019
Schistosoma mansoni	hypothetical protein	0.0205	0.0542	0.0542
Echinococcus granulosus	GPCR family 2	0.0019	0.0019	0.0019
Schistosoma mansoni	hypothetical protein	0.0019	0.0019	0.0019
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0035	0.0065	0.0065
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0019	0.0019
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.0104	0.0104
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.3561	1	1
Brugia malayi	MH2 domain containing protein	0.0144	0.0372	0.0372
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0019	0.0019
Brugia malayi	jmjC domain containing protein	0.0115	0.0291	0.0291
Onchocerca volvulus		0.0286	0.0772	1
Loa Loa (eye worm)	PHD-finger family protein	0.0035	0.0065	0.0065
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.017	0.017
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	0.1539	0.1539
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0121	0.0121
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0121	0.0121
Loa Loa (eye worm)	jmjC domain-containing protein	0.0043	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0067	0.0067
Echinococcus granulosus	PHD finger protein rhinoceros	0.0035	0.0065	0.0065
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.0104	0.0104
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0067	0.0067
Brugia malayi	Pre-SET motif family protein	0.0036	0.0067	0.0067
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.3561	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.0224	0.0224
Echinococcus granulosus	neuropeptide receptor A26	0.0558	0.1539	0.1539
Onchocerca volvulus		0.0036	0.0067	0.0871
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0019	0.0019
Giardia lamblia	PHD finger protein 15	0.0035	0.0065	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0121	0.0121
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.3561	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0121	0.0121
Brugia malayi	PHD-finger family protein	0.0035	0.0065	0.0065
Echinococcus multilocularis	neuropeptide s receptor	0.0558	0.1539	0.1539
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0372	0.0372
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0065	0.0065
Echinococcus granulosus	peregrin	0.0035	0.0065	0.0065
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.0674	0.0674
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0067	0.0067
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0019	0.0019
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0019	0.0019
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0372	0.0372
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0019	0.0019
Echinococcus granulosus	geminin	0.0205	0.0542	0.0542
Schistosoma mansoni	hypothetical protein	0.0019	0.0019	0.0019
Echinococcus multilocularis	peregrin	0.0035	0.0065	0.0065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0121	0.0121
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0067	0.0067
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0135	0.0135
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0035	0.0065	0.0065
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0067	0.0067
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.3561	1	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0067	0.0067
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.0086	0.0086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0019	0.0019
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.006	0.0135	0.0135
Plasmodium vivax	SET domain protein, putative	0.0036	0.0067	1
Echinococcus granulosus	neuropeptide s receptor	0.0558	0.1539	0.1539
Brugia malayi	F/Y-rich N-terminus family protein	0.0013	0.0002	0.0002
Echinococcus multilocularis	geminin	0.0205	0.0542	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0082	0.0082
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0121	0.0121
Schistosoma mansoni	hypothetical protein	0.0019	0.0019	0.0019
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0067	0.0067
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.2314	0.2314
Schistosoma mansoni	hypothetical protein	0.0035	0.0065	0.0065
Leishmania major		0.3561	1	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.0542	0.0542
Brugia malayi	jmjC domain containing protein	0.0043	0.0086	0.0086
Toxoplasma gondii	fructose-bisphospatase II	0.3561	1	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.3561	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.006	0.0136	0.0136
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0067	0.0002
Onchocerca volvulus	Alhambra homolog	0.0035	0.0065	0.084
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0121	0.0121
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.0772	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0135	0.0135
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0135	0.0135
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0121	0.0121
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0013	0.0002	0.0002
Echinococcus granulosus	lysine specific demethylase 5A	0.0043	0.0086	0.0086
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.2314	0.2314
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.3561	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.0291	0.0291
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.3561	1	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.0674	0.0674
Echinococcus multilocularis	lysine specific demethylase 5A	0.0043	0.0086	0.0086
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.2314	0.2314
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0063	0.0063
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.0291	0.0291
Toxoplasma gondii	fructose-bisphospatase I	0.1324	0.3697	0.3656
Brugia malayi	Bromodomain containing protein	0.0035	0.0065	0.0065
Schistosoma mansoni	hypothetical protein	0.0019	0.0019	0.0019
Plasmodium falciparum	phd finger protein, putative	0.0035	0.0065	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.2 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)	10.4179 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)	= 11.2202 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	14.1254 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 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)	17.7828 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)	18.3489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	20.5962 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)	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)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 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)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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)	= 63.0957 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1377606

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 1272254