TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.702 | Formula: C16H12BrClN2S
H donors: 1 H acceptors: 0 LogP: 5.5 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc2c(c1)Sc1c(N2)c2ccccc2[n+](c1)C.[Cl-]
InChi: 1S/C16H11BrN2S.ClH/c1-19-9-15-16(11-4-2-3-5-13(11)19)18-12-7-6-10(17)8-14(12)20-15;/h2-9H,1H3;1H
InChiKey: FSPJQZAGXIGVPG-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	inositol monophosphatase	0.0041	0.018	0.0178
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0277	0.4261	0.4261
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0271	0.053
Echinococcus multilocularis	thyroid hormone receptor alpha	0.017	0.2422	0.3776
Loa Loa (eye worm)	hypothetical protein	0.0189	0.2748	0.2748
Plasmodium falciparum	phd finger protein, putative	0.0034	0.0069	1
Echinococcus granulosus	GPCR family 2	0.0088	0.0992	0.148
Brugia malayi	Inositol-1	0.0041	0.018	0.018
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.0572	0.199
Schistosoma mansoni	hypothetical protein	0.0088	0.0992	0.148
Schistosoma mansoni	thyroid hormone receptor	0.017	0.2422	0.3776
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.0445	0.0869
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0193	0.0199
Schistosoma mansoni	hypothetical protein	0.0189	0.2748	0.4298
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0271	0.053
Schistosoma mansoni	glutaminase	0.032	0.5017	0.7939
Leishmania major	mitochondrial DNA polymerase beta	0.0326	0.5118	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0088	0.0992	0.0992
Loa Loa (eye worm)	PHD-finger family protein	0.0034	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0491	0.0491
Echinococcus granulosus	geminin	0.0395	0.6301	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.0271	0.053
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0609	1	1
Schistosoma mansoni	hypothetical protein	0.0395	0.6301	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.018	0.0351
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.0069	0.1204
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0041	0.018	0.5
Echinococcus multilocularis	inositol monophosphatase 1	0.0041	0.018	0.0178
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0088	0.0992	0.148
Loa Loa (eye worm)	fli-1 protein	0.0263	0.4029	0.4029
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.0193	0.0199
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0204	0.3005	0.3005
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0572	0.1118
Mycobacterium ulcerans	hypothetical protein	0.0172	0.2449	0.4691
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0326	0.5118	1
Toxoplasma gondii	hypothetical protein	0.0053	0.0388	0.6778
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0112	0.1413	0.2156
Brugia malayi	Fli-1 protein	0.0263	0.4029	0.4029
Brugia malayi	TAR-binding protein	0.0204	0.3005	0.3005
Echinococcus multilocularis	jumonji domain containing protein	0.0048	0.03	0.0371
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.018	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0609	1	1
Brugia malayi	Ets-domain containing protein	0.0087	0.0977	0.0977
Brugia malayi	Bromodomain containing protein	0.0034	0.0069	0.0069
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0088	0.0992	0.0992
Schistosoma mansoni	tar DNA-binding protein	0.0204	0.3005	0.4711
Loa Loa (eye worm)	RNA binding protein	0.0204	0.3005	0.3005
Schistosoma mansoni	tar DNA-binding protein	0.0204	0.3005	0.4711
Loa Loa (eye worm)	TAR-binding protein	0.0204	0.3005	0.3005
Giardia lamblia	PHD finger protein 15	0.0034	0.0069	0.5
Loa Loa (eye worm)	glutaminase 2	0.032	0.5017	0.5017
Schistosoma mansoni	thyroid hormone receptor	0.017	0.2422	0.3776
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0041	0.018	0.5
Loa Loa (eye worm)	glutaminase	0.032	0.5017	0.5017
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0572	0.0808
Schistosoma mansoni	jumonji domain containing protein	0.0089	0.1015	0.1518
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0572	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.018	0.0351
Brugia malayi	Latrophilin receptor protein 2	0.0088	0.0992	0.0992
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0277	0.4261	0.4261
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0277	0.4261	0.4261
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0154	0.2147	0.4196
Echinococcus multilocularis	GPCR, family 2	0.0088	0.0992	0.148
Echinococcus multilocularis	GA binding protein alpha chain	0.0087	0.0977	0.1457
Schistosoma mansoni	hypothetical protein	0.0148	0.2029	0.3145
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0326	0.5118	1
Schistosoma mansoni	hypothetical protein	0.0088	0.0992	0.148
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0088	0.0992	0.148
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0154	0.2147	0.4196
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0088	0.0992	0.148
Mycobacterium ulcerans	glutaminase	0.032	0.5017	1
Echinococcus granulosus	GA binding protein alpha chain	0.0087	0.0977	0.1457
Brugia malayi	jmjC domain containing protein	0.0041	0.0193	0.0193
Schistosoma mansoni	tar DNA-binding protein	0.0204	0.3005	0.4711
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0271	0.053
Echinococcus granulosus	inositol monophosphatase 1	0.0041	0.018	0.0178
Echinococcus multilocularis	tar DNA binding protein	0.0204	0.3005	0.4711
Schistosoma mansoni	ets-related	0.0263	0.4029	0.6354
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0036	0.0106	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0572	0.0812
Brugia malayi	RNA recognition motif domain containing protein	0.0204	0.3005	0.3005
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0087	0.0977	0.0977
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0193	0.0199
Brugia malayi	Ets-domain containing protein	0.0087	0.0977	0.0977
Brugia malayi	latrophilin 2 splice variant baaae	0.0189	0.2748	0.2748
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0572	0.0812
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0326	0.5118	1
Schistosoma mansoni	gabp alpha	0.0087	0.0977	0.1457
Loa Loa (eye worm)	hypothetical protein	0.0074	0.076	0.076
Loa Loa (eye worm)	hypothetical protein	0.0277	0.4261	0.4261
Schistosoma mansoni	hypothetical protein	0.0395	0.6301	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0088	0.0992	0.148
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.0698	0.0698
Brugia malayi	glutaminase DH11.1	0.032	0.5017	0.5017
Schistosoma mansoni	tar DNA-binding protein	0.0204	0.3005	0.4711
Loa Loa (eye worm)	inositol-1	0.0041	0.018	0.018
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0572	0.0808
Schistosoma mansoni	hypothetical protein	0.0088	0.0992	0.148
Echinococcus granulosus	tar DNA binding protein	0.0204	0.3005	0.4711
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0148	0.2029	0.3145
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.0193	0.0193
Schistosoma mansoni	hypothetical protein	0.0088	0.0992	0.148
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.0069	0.1204
Schistosoma mansoni	inositol monophosphatase	0.0041	0.018	0.0178
Brugia malayi	jmjC domain containing protein	0.0112	0.1413	0.1413
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0154	0.2147	0.4196
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0069	0.0069
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0112	0.1413	0.2156
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0572	0.0808
Brugia malayi	RNA binding protein	0.0204	0.3005	0.3005
Trichomonas vaginalis	glutaminase, putative	0.032	0.5017	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.0193	0.0199
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0572	0.0808
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0992	0.0992
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.0069	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.018	0.0351
Schistosoma mansoni	tar DNA-binding protein	0.0204	0.3005	0.4711
Echinococcus granulosus	jumonji domain containing protein	0.0048	0.03	0.0371
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0041	0.018	0.3137
Echinococcus multilocularis	geminin	0.0395	0.6301	1
Brugia malayi	PHD-finger family protein	0.0034	0.0069	0.0069
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0572	0.0812
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0148	0.2029	0.3145
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0172	0.2449	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.9 ug ml-1	Antiproliferative activity against human HCT116 cells after 24 hrs by MTS assay	ChEMBL.	20813435

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20813435

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: CHEMBL1278063

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 1193632