TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.787 | Formula: C19H14ClN3O
H donors: 1 H acceptors: 3 LogP: 4.23 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)Cn1c(nc2c1cccc2)c1cccnc1O
InChi: 1S/C19H14ClN3O/c20-14-6-3-5-13(11-14)12-23-17-9-2-1-8-16(17)22-18(23)15-7-4-10-21-19(15)24/h1-11H,12H2,(H,21,24)
InChiKey: UJGMYJBVBUFOLE-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	Ras converting CAAX endopeptidase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	Get druggable targets OG5_129169	All targets in OG5_129169
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K08658 prenyl protein peptidase, putative	Get druggable targets OG5_129169	All targets in OG5_129169
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	CAAX amino terminal protease family protein	Get druggable targets OG5_129169	All targets in OG5_129169
Trypanosoma brucei gambiense	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative	Get druggable targets OG5_129169	All targets in OG5_129169
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129169	All targets in OG5_129169
Leishmania donovani	CAAX prenyl protease 2, putative	Get druggable targets OG5_129169	All targets in OG5_129169
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Candida albicans	ras and a-factor terminal proteolysis	Get druggable targets OG5_129169	All targets in OG5_129169
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Giardia lamblia	Hypothetical protein	Get druggable targets OG5_129169	All targets in OG5_129169
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Leishmania major	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	Get druggable targets OG5_129169	All targets in OG5_129169
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Entamoeba histolytica	CAAX prenyl protease family	Get druggable targets OG5_129169	All targets in OG5_129169
Echinococcus granulosus	CAAX prenyl protease 2	Get druggable targets OG5_129169	All targets in OG5_129169
Candida albicans	ras and a-factor terminal proteolysis	Get druggable targets OG5_129169	All targets in OG5_129169
Trypanosoma cruzi	peptidase with unknown catalytic mechanism (family U48)	Get druggable targets OG5_129169	All targets in OG5_129169
Trypanosoma cruzi	CAAX prenyl protease 2, putative	Get druggable targets OG5_129169	All targets in OG5_129169
Leishmania infantum	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	Get druggable targets OG5_129169	All targets in OG5_129169
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Leishmania mexicana	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	Get druggable targets OG5_129169	All targets in OG5_129169
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Trypanosoma congolense	CAAX amino terminal protease, putative	Get druggable targets OG5_129169	All targets in OG5_129169
Echinococcus multilocularis	CAAX prenyl protease 2	Get druggable targets OG5_129169	All targets in OG5_129169
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	Get druggable targets OG5_129169	All targets in OG5_129169
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129169	All targets in OG5_129169
Leishmania braziliensis	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	Get druggable targets OG5_129169	All targets in OG5_129169
Trichomonas vaginalis	Clan U, family U48, CaaX prenyl peptidase 2-like	Get druggable targets OG5_129169	All targets in OG5_129169
Trypanosoma brucei	CAAX amino terminal protease, putative	Get druggable targets OG5_129169	All targets in OG5_129169
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	Ras converting CAAX endopeptidase 1	225 aa	181 aa	21.6 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.013	0.0012
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0606	0.1554
Trichomonas vaginalis	Clan U, family U48, CaaX prenyl peptidase 2-like	0.0111	0.372	0.3685
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0606	0.0554
Trypanosoma brucei	unspecified product	0.0023	0.0606	0.1554
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0606	0.163
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.1013	0.2469
Chlamydia trachomatis	hypothetical protein	0.0023	0.0589	0.5
Brugia malayi	MH1 domain containing protein	0.001	0.0126	0.0106
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4915	0.5593
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0606	0.1554
Trichomonas vaginalis	set domain proteins, putative	0.0287	1	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.001	0.013	0.0012
Schistosoma mansoni	cpg binding protein	0.0035	0.1012	0.272
Schistosoma mansoni	DNA polymerase IV / kappa	0.0007	0.0033	0.0089
Leishmania major	DNA polymerase eta, putative	0.0023	0.0606	0.1554
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0606	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0606	0.1554
Brugia malayi	CXXC zinc finger family protein	0.0035	0.1012	0.1121
Plasmodium vivax	SET domain protein, putative	0.0037	0.1088	1
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0606	0.1337
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0037	0.1088	0.2923
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0067	0.2165	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Brugia malayi	MH1 domain containing protein	0.001	0.0126	0.0106
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0606	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.013	0.0012
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0606	0.0054
Echinococcus granulosus	cpg binding protein	0.0037	0.1082	0.2661
Leishmania major	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	0.0111	0.372	1
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Brugia malayi	CAAX amino terminal protease family protein	0.0111	0.372	0.4224
Schistosoma mansoni	smad1 5 8 and	0.001	0.0126	0.0338
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0606	0.1337
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0606	0.0656
Plasmodium vivax	protease, putative	0.0023	0.0589	0.5275
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0348	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0606	0.0656
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Brugia malayi	MH2 domain containing protein	0.001	0.0126	0.0106
Schistosoma mansoni	smad1 5 8 and	0.001	0.0126	0.0338
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0126	0.0106
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0037	0.1088	0.2676
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Loa Loa (eye worm)	histone methyltransferase	0.0012	0.0205	0.0197
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0606	0.163
Trypanosoma brucei	CAAX amino terminal protease, putative	0.0111	0.372	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.001	0.013	0.0349
Toxoplasma gondii	hypothetical protein	0.0023	0.0589	0.2609
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0606	0.0554
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0037	0.1088	0.2923
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0606	0.1554
Echinococcus granulosus	mixed lineage leukemia protein mll	0.001	0.013	0.0012
Schistosoma mansoni	cpg binding protein	0.0037	0.1082	0.2909
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Schistosoma mansoni	Smad4	0.001	0.0126	0.0338
Brugia malayi	Pre-SET motif family protein	0.0037	0.1088	0.1208
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0348	0.0855
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0111	0.372	1
Trypanosoma brucei	unspecified product	0.0016	0.0348	0.0855
Brugia malayi	Smad1	0.001	0.0126	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0111	0.372	0.4224
Brugia malayi	F/Y-rich N-terminus family protein	0.0012	0.02	0.0191
Entamoeba histolytica	CAAX prenyl protease family	0.0111	0.372	1
Brugia malayi	MH2 domain containing protein	0.001	0.0126	0.0106
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0606	0.1337
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0126	0.0338
Echinococcus multilocularis	CAAX prenyl protease 2	0.0111	0.372	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0037	0.1088	0.2676
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0252	0.8762	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0589	0.9706
Trypanosoma cruzi	peptidase with unknown catalytic mechanism (family U48)	0.0111	0.372	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0606	0.0656
Brugia malayi	MH2 domain containing protein	0.0144	0.4915	0.5593
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Loa Loa (eye worm)	Smad1	0.001	0.0126	0.0106
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Echinococcus multilocularis	cpg binding protein	0.0037	0.1082	0.2661
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0037	0.1088	0.2923
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0037	0.1088	0.4946
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0606	0.163
Brugia malayi	Pre-SET motif family protein	0.0252	0.8762	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0126	0.0338
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0606	0.1337
Toxoplasma gondii	hypothetical protein	0.0023	0.0589	0.2609
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4915	0.5593
Echinococcus granulosus	dna polymerase eta	0.0023	0.0606	0.1337
Echinococcus granulosus	histone lysine methyltransferase setb	0.0037	0.1088	0.2676
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0037	0.1088	0.2923
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0606	0.1554
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0012	0.0205	0.0221
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0111	0.372	1
Schistosoma mansoni	cpg binding protein	0.0037	0.1082	0.2909
Giardia lamblia	Hypothetical protein	0.0111	0.372	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0606	0.1554
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0012	0.0205	0.0221
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0606	0.0656
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0075	0.2445	0.6573
Plasmodium falciparum	protease, putative	0.0023	0.0589	1
Toxoplasma gondii	CAAX amino terminal protease family protein	0.0023	0.0589	0.2609
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.1012	0.1121
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0606	0.1554
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0606	0.1337
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1088	0.1208
Schistosoma mansoni	smad	0.001	0.0126	0.0338
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0606	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0126	0.0106
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0606	0.1554
Mycobacterium ulcerans	integral membrane protein	0.0023	0.0589	0.9706
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0348	0.0855
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0606	1
Echinococcus granulosus	CAAX prenyl protease 2	0.0111	0.372	1
Trypanosoma cruzi	CAAX prenyl protease 2, putative	0.0111	0.372	1
Trypanosoma brucei	unspecified product	0.0016	0.0348	0.0855
Onchocerca volvulus		0.0037	0.1088	0.0084
Treponema pallidum	hypothetical protein	0.0023	0.0589	0.5
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0589	0.9706

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (binding)	= 5.23 uM	PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]	ChEMBL.	No reference
Potency (functional)	3.1623 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)	= 7.0795 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	10 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)	11.6891 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)	12.5893 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)	= 22.3872 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1505953

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 1469160