TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.358 | Formula: C21H18BrF3N4OS
H donors: 1 H acceptors: 2 LogP: 5.44 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1nn2c(c1Br)NC(CC2C(F)(F)F)c1cccs1)N1CCCc2c1cccc2
InChi: 1S/C21H18BrF3N4OS/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10,13,16,26H,3,6,9,11H2
InChiKey: GRSLXVRDDQYUPO-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
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0063	0.0179
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0305	0.3341	1
Echinococcus granulosus	neuropeptide receptor A26	0.0466	0.5205	1
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0037	0.0232	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0063	0.0179
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0143	0.0418
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0146	0.1493	0.2864
Schistosoma mansoni	DNA polymerase eta	0.0022	0.0063	0.0179
Toxoplasma gondii	isocitrate dehydrogenase	0.0305	0.3341	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0305	0.3341	1
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0063	0.0115
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0063	0.006
Leishmania major	DNA polymerase eta, putative	0.0022	0.0063	0.0179
Brugia malayi	Cytochrome P450 family protein	0.0034	0.0201	0.0592
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0305	0.3341	1
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0037	0.0232	0.0685
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0037	0.0232	0.0685
Echinococcus multilocularis	survival motor neuron protein 1	0.0238	0.2565	0.2563
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0366	0.1086
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0037	0.0232	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0063	0.0189
Brugia malayi	hypothetical protein	0.0019	0.0022	0.0056
Leishmania major	isocitrate dehydrogenase, putative	0.0037	0.0232	0.0685
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0037	0.0232	0.0229
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0037	0.0232	0.0695
Loa Loa (eye worm)	cytochrome P450	0.0017	0.0003	0.001
Echinococcus multilocularis	neuropeptide receptor A26	0.0466	0.5205	0.5204
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0512	0.1523
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0512	0.1523
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0305	0.3341	0.6415
Loa Loa (eye worm)	hypothetical protein	0.005	0.0385	0.1152
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0063	0.1175
Echinococcus multilocularis	neuropeptide s receptor	0.0466	0.5205	0.5204
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0143	0.0428
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0232	0.0695
Schistosoma mansoni	isocitrate dehydrogenase	0.0037	0.0232	0.0685
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0146	0.1493	0.447
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0037	0.0232	0.0685
Leishmania major	hypothetical protein, conserved	0.0029	0.0143	0.0418
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0305	0.3341	0.3338
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Brugia malayi	hypothetical protein	0.0029	0.0143	0.0418
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0385	0.1143
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Echinococcus granulosus	neuropeptide s receptor	0.0466	0.5205	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0305	0.3341	0.3338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.1493	0.4465
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0143	0.0418
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0143	0.0418
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0146	0.1493	0.2864
Brugia malayi	Probable isocitrate dehydrogenase	0.0037	0.0232	0.0685
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0063	0.0179
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0063	0.0179
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0385	0.1152
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Trypanosoma cruzi	cytochrome P450, putative	0.0034	0.0201	0.0592
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0305	0.3341	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0366	0.1086
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0034	0.0201	0.3888
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0512	0.1523
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0063	0.0189
Brugia malayi	hypothetical protein	0.0238	0.2565	0.7677
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0305	0.3341	0.3338
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0146	0.1493	0.4465
Brugia malayi	Isocitrate dehydrogenase	0.0305	0.3341	1
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0037	0.0232	1
Brugia malayi	isocitrate dehydrogenase	0.0305	0.3341	1
Echinococcus granulosus	survival motor neuron protein 1	0.0238	0.2565	0.4925
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0037	0.0232	1
Brugia malayi	Cytochrome P450 family protein	0.0034	0.0201	0.0592
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0063	0.0179
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0512	0.1523
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0385	0.1143
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0037	0.0232	0.044
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0143	0.0418
Loa Loa (eye worm)	cytochrome P450 family protein	0.0074	0.0657	0.1966
Schistosoma mansoni	unc-13 (munc13)	0.0037	0.0232	0.0685
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0037	0.0232	0.4498
Echinococcus multilocularis	isocitrate dehydrogenase	0.0305	0.3341	0.3338
Trypanosoma brucei	unspecified product	0.0022	0.0063	0.0179
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0512	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0063	0.0115
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.1493	0.4465
Loa Loa (eye worm)	cytochrome P450 family protein	0.0034	0.0201	0.0602
Brugia malayi	Cytochrome P450 family protein	0.0074	0.0657	0.1958
Loa Loa (eye worm)	CYP4Cod1	0.0034	0.0201	0.0602
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0063	0.0179
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0512	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0305	0.3341	1
Onchocerca volvulus		0.0049	0.0366	0.5
Echinococcus multilocularis	dna polymerase eta	0.0022	0.0063	0.006
Loa Loa (eye worm)	cytochrome P450 family protein	0.0034	0.0201	0.0602
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0305	0.3341	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0146	0.1493	0.149
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0305	0.3341	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0512	0.0509
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.1493	0.4465
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0512	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Leishmania major	cytochrome p450-like protein	0.0034	0.0201	0.0592
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0037	0.0232	0.044
Echinococcus granulosus	dna polymerase eta	0.0022	0.0063	0.0115
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0305	0.3341	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0063	0.0179
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0512	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0238	0.2565	0.7679
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0305	0.3341	0.3338
Toxoplasma gondii	isocitrate dehydrogenase	0.0305	0.3341	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0146	0.1493	0.149
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0305	0.3341	1
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0063	0.006
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Schistosoma mansoni	hypothetical protein	0.0034	0.02	0.0591
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.02	0.0591
Trypanosoma cruzi	cytochrome P450, putative	0.0034	0.0201	0.0592
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0037	0.0232	0.0685
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0063	0.0179
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0063	0.0179
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0512	0.0977
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0063	0.0179
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0063	0.1175
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0037	0.0232	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0063	0.0179
Trypanosoma brucei	cytochrome P450, putative	0.0034	0.0201	0.0592
Brugia malayi	Probable isocitrate dehydrogenase	0.0037	0.0232	0.0685
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0034	0.02	0.06
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0063	0.0179
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0366	0.1086
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0305	0.3341	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0063	0.0179
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0063	0.5
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0037	0.0232	0.0685

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 820510