TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 542.488 | Formula: C26H28BrN3O3S
H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Brc1ccc(cc1)C(NC(=O)c1cccc(c1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1)C
InChi: 1S/C26H28BrN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)
InChiKey: MDLXVKUVUOTCHM-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	glucosidase, beta, acid	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Onchocerca volvulus	Glucosylceramidase homolog	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	O-Glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0406	0.0406
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.4426	0.4426
Echinococcus multilocularis	isocitrate dehydrogenase	0.01	0.0924	0.3484
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Brugia malayi	Isocitrate dehydrogenase	0.01	0.0924	0.0924
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0589	0.9014	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0319	0.4545	0.4545
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.01	0.0924	0.3484
Plasmodium vivax	ataxin-2 like protein, putative	0.0155	0.1834	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0589	0.9014	0.5
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1834	0.1834
Brugia malayi	hypothetical protein	0.01	0.0925	0.0925
Trypanosoma cruzi	hypothetical protein, conserved	0.0182	0.2273	1
Schistosoma mansoni	hypothetical protein	0.0148	0.1711	0.3765
Loa Loa (eye worm)	transcription factor SMAD2	0.0649	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0148	0.1711	0.1711
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.01	0.0924	0.3484
Plasmodium falciparum	ataxin-2 like protein, putative	0.0155	0.1834	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0589	0.9014	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0589	0.9014	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.2835	0.0833
Leishmania major	hypothetical protein, conserved	0.0182	0.2273	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0384	0.5619	0.5619
Loa Loa (eye worm)	MH2 domain-containing protein	0.0649	1	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0589	0.9014	0.9014
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.01	0.0924	0.3484
Schistosoma mansoni	hypothetical protein	0.0148	0.1711	0.3765
Brugia malayi	RNA binding protein	0.0069	0.0406	0.0406
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0148	0.1711	0.6451
Onchocerca volvulus		0.0589	0.9014	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0589	0.9014	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.007	0.0419	0.158
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.4426	0.3193
Schistosoma mansoni	hypothetical protein	0.0205	0.2653	0.5836
Loa Loa (eye worm)	isocitrate dehydrogenase	0.01	0.0924	0.0924
Plasmodium falciparum	ataxin-2 like protein, putative	0.0155	0.1834	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0155	0.1834	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0155	0.1834	0.6742
Leishmania major	hypothetical protein, conserved	0.0155	0.1834	0.6742
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0406	0.0406
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0467	0.6987	0.6987
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0467	0.6987	0.6987
Echinococcus granulosus	GPCR family 2	0.0148	0.1711	0.6451
Schistosoma mansoni	hypothetical protein	0.0205	0.2653	0.5836
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0406	0.0894
Brugia malayi	N-terminal motif family protein	0.0384	0.5619	0.5619
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0589	0.9014	0.5
Schistosoma mansoni	hypothetical protein	0.0319	0.4545	1
Schistosoma mansoni	hypothetical protein	0.0148	0.1711	0.3765
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.4426	0.3193
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1711	0.1711
Loa Loa (eye worm)	hypothetical protein	0.0319	0.4545	0.4545
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0148	0.1711	0.6451
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.2835	0.0833
Trypanosoma cruzi	hypothetical protein, conserved	0.0182	0.2273	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0155	0.1834	0.6742
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0148	0.1711	0.6451
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0589	0.9014	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0406	0.0894
Echinococcus multilocularis	GPCR, family 2	0.0148	0.1711	0.6451
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0384	0.5619	0.4662
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0589	0.9014	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.4426	0.3193
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.4426	0.3193
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0406	0.0894
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.01	0.0924	0.3484
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0406	0.0406
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0467	0.6987	0.6987
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0589	0.9014	0.9014
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.01	0.0924	0.3484
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0406	0.0894
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0406	0.0406
Schistosoma mansoni	hypothetical protein	0.0148	0.1711	0.3765
Echinococcus granulosus	geminin	0.0205	0.2653	1
Echinococcus multilocularis	geminin	0.0205	0.2653	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0148	0.1711	0.1711
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0408	0.601	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.007	0.0419	0.158
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.4426	0.4426
Brugia malayi	TAR-binding protein	0.0069	0.0406	0.0406
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.4426	0.3193
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0182	0.2273	1
Schistosoma mansoni	hypothetical protein	0.007	0.0419	0.0922
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0406	0.0894
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.01	0.0924	0.2033
Brugia malayi	hypothetical protein	0.0155	0.1834	0.1834
Loa Loa (eye worm)	hypothetical protein	0.0467	0.6987	0.6987
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0589	0.9014	1
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0406	0.1532
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0589	0.9014	1
Brugia malayi	isocitrate dehydrogenase	0.01	0.0924	0.0924
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.4426	0.3193
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2652	0.0563
Trypanosoma cruzi	PAB1-binding protein , putative	0.0155	0.1834	0.6742
Brugia malayi	Latrophilin receptor protein 2	0.0148	0.1711	0.1711
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0148	0.1711	0.6451
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0406	0.1532

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.3225 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)	12.5893 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)	14.7157 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)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	16.5113 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)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	47.7548 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1573539

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 1416068