TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.72 | Formula: C21H15BrClN3O
H donors: 1 H acceptors: 2 LogP: 6.37 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1Nc1nc2ccc(cc2c(n1)c1ccccc1Cl)Br
InChi: 1S/C21H15BrClN3O/c1-27-19-9-5-4-8-18(19)25-21-24-17-11-10-13(22)12-15(17)20(26-21)14-6-2-3-7-16(14)23/h2-12H,1H3,(H,24,25,26)
InChiKey: UHVJZLDUXJZFMZ-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	chromobox homolog 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Onchocerca volvulus	Heterochromatin protein 1 homolog	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma japonicum	Chromobox protein homolog 5, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Onchocerca volvulus		Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Theileria parva	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Brugia malayi	Heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545

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
Brugia malayi	intermediate filament protein	0.0026	0.0632	0.1003
Brugia malayi	Associated with TFs and helicases family protein	0.0014	0.007	0.005
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1499	0.2474
Loa Loa (eye worm)	CHromoDomain protein family member	0.0014	0.007	0.0118
Echinococcus granulosus	lamin dm0	0.0026	0.0632	0.0871
Echinococcus multilocularis	chromobox protein 1	0.0084	0.3225	0.4572
Toxoplasma gondii	ABC1 family protein	0.0037	0.1104	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1104	0.1485
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0608	0.0813
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0169	0.7029	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0608	0.1025
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0632	0.0807
Brugia malayi	Protein cec-1.	0.0014	0.007	0.005
Brugia malayi	CHD4 protein	0.0014	0.007	0.005
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0014	0.007	0.0069
Echinococcus granulosus	lamin	0.0026	0.0632	0.0871
Echinococcus multilocularis	musashi	0.0026	0.0632	0.0871
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0632	0.1003
Schistosoma mansoni	lamin	0.0026	0.0632	0.0807
Brugia malayi	hypothetical protein	0.0026	0.0608	0.0964
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.1104	0.1803
Echinococcus multilocularis	muscleblind protein	0.0145	0.5936	0.8441
Echinococcus granulosus	chromobox protein 1	0.0084	0.3225	0.4572
Onchocerca volvulus		0.0026	0.0632	0.3387
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Echinococcus granulosus	Chromo domain	0.0014	0.007	0.0069
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.1104	0.1521
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.5157	0.8687
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1104	0.1859
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0608	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.095	0.1264
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0084	0.0074
Echinococcus multilocularis	Chromobox protein 3	0.0014	0.007	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0145	0.5936	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1499	0.2525
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1111	0.1871
Echinococcus multilocularis	Chromo domain	0.0014	0.007	0.0069
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1104	0.1521
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1499	0.2108
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.1728	0.2383
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.5936	0.8441
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.1104	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1499	0.2053
Echinococcus multilocularis	chromobox protein 2	0.0014	0.007	0.0069
Echinococcus granulosus	Chromobox protein 3	0.0014	0.007	0.0069
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.1104	1
Schistosoma mansoni	chromobox protein	0.0084	0.3225	0.4534
Mycobacterium ulcerans	hypothetical protein	0.0037	0.1104	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1104	0.1485
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0632	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0022	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1104	0.1859
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.3225	0.5433
Onchocerca volvulus		0.0037	0.1104	0.6233
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.1567	0.2152
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0014	0.007	0.0069
Brugia malayi	SET domain containing protein	0.0014	0.007	0.005
Mycobacterium ulcerans	beta-lactamase	0.0037	0.1104	1
Echinococcus granulosus	muscleblind protein	0.0145	0.5936	0.8441
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0169	0.7029	1
Loa Loa (eye worm)	helicase	0.0014	0.007	0.0118
Onchocerca volvulus		0.0037	0.1104	0.6233
Brugia malayi	Muscleblind-like protein	0.0145	0.5936	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Entamoeba histolytica	hypothetical protein, conserved	0.0169	0.7029	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0084	0.0142
Leishmania major	hypothetical protein, conserved	0.0037	0.1104	0.1521
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.1104	0.1544
Leishmania major	hypothetical protein, conserved	0.0026	0.0608	0.0813
Brugia malayi	chromobox protein homolog 3	0.0047	0.1567	0.259
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0014	0.007	0.0069
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.5157	0.8687
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1104	0.1859
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.1567	0.2152
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.1104	0.1544
Brugia malayi	hypothetical protein	0.0014	0.007	0.005
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.004	0.0068
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0608	1
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.3225	0.4534
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0169	0.7029	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.5936	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0608	0.0813
Onchocerca volvulus		0.0037	0.1104	0.6233
Onchocerca volvulus		0.0037	0.1111	0.6276
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0169	0.7029	1
Echinococcus granulosus	intermediate filament protein	0.0026	0.0632	0.0871
Brugia malayi	hypothetical protein	0.0017	0.0199	0.0269
Brugia malayi	beta-lactamase	0.0037	0.1104	0.1803
Brugia malayi	Heterochromatin protein 1	0.0084	0.3225	0.5402
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0632	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.004	0.0068
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0014	0.007	0.0069
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1499	0.2108
Echinococcus granulosus	chromobox protein 1	0.0084	0.3225	0.4572
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.1104	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1104	0.1485
Schistosoma mansoni	chromobox protein	0.0084	0.3225	0.4534
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0608	0.5209
Brugia malayi	beta-lactamase family protein	0.0037	0.1104	0.1803
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0608	0.5209
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.1104	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1104	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1104	0.1859
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0169	0.7029	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.1728	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1499	0.2053
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1104	0.1485
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0169	0.7029	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1499	0.2053
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0632	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1104	0.1521
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1104	0.1859
Brugia malayi	Valyl-tRNA synthetase	0.0014	0.007	0.005
Echinococcus granulosus	chromobox protein 2	0.0014	0.007	0.0069
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0169	0.7029	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.061	0.1028
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0608	0.0813
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0169	0.7029	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0169	0.7029	1
Loa Loa (eye worm)	beta-lactamase	0.0037	0.1104	0.1859
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.7029	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0632	0.0871
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.1104	0.1859
Mycobacterium ulcerans	lipase LipD	0.0037	0.1104	1
Schistosoma mansoni	hypothetical protein	0.0169	0.7029	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.095	0.1264
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1104	0.1485
Trichomonas vaginalis	esterase, putative	0.0037	0.1104	0.1485
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1499	0.2108
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.1567	0.9031
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1104	0.1485
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0014	0.007	0.005
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.004	0.0068
Schistosoma mansoni	lamin	0.0026	0.0632	0.0807
Onchocerca volvulus		0.0026	0.0632	0.3387
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Brugia malayi	M-phase phosphoprotein, mpp8	0.0014	0.007	0.005
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0169	0.7029	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.007	0.0118
Echinococcus multilocularis	chromobox protein 1	0.0084	0.3225	0.4572
Brugia malayi	beta-lactamase family protein	0.0037	0.1104	0.1803
Brugia malayi	MH2 domain containing protein	0.0127	0.5157	0.8678
Giardia lamblia	Rrm3p helicase	0.0169	0.7029	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.3225	0.4534
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1104	0.1485
Mycobacterium leprae	Probable lipase LipE	0.0037	0.1104	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1499	0.2108
Echinococcus multilocularis	lamin	0.0026	0.0632	0.0871
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1567	0.264
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.1728	0.2383

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.122 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)	7.0795 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)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 281.8383 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	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: CHEMBL1569250

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 1417486