TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.785 | Formula: C20H23BrClN5O4
H donors: 2 H acceptors: 3 LogP: 3.91 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)c1c(CN(C)C)n(c2c1c1cc(Br)ccc1c(c2O)N=NC(=O)N)C.Cl
InChi: 1S/C20H22BrN5O4.ClH/c1-5-30-19(28)15-13(9-25(2)3)26(4)17-14(15)12-8-10(21)6-7-11(12)16(18(17)27)23-24-20(22)29;/h6-8,27H,5,9H2,1-4H3,(H2,22,29);1H
InChiKey: GYTNCMSAPQIRSF-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	RAD52 homolog (S. cerevisiae)	Starlite/ChEMBL	No references
Homo sapiens	apoptotic peptidase activating factor 1	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor	Get druggable targets OG5_130806	All targets in OG5_130806
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Candida albicans	similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor	Get druggable targets OG5_130806	All targets in OG5_130806
Giardia lamblia	DNA repair protein RAD52	Get druggable targets OG5_130806	All targets in OG5_130806
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	Get druggable targets OG5_130806	All targets in OG5_130806

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.018	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0065	0.1217	0.7801
Loa Loa (eye worm)	hypothetical protein	0.0023	0.018	0.0264
Brugia malayi	hypothetical protein	0.0079	0.1553	0.2678
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0065	0.1217	0.7801
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0216	0.0327
Brugia malayi	Smad1	0.0017	0.0028	0.0048
Brugia malayi	latrophilin 2 splice variant baaae	0.0141	0.3088	0.5325
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.018	1
Brugia malayi	hypothetical protein	0.0025	0.0216	0.0373
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0702	0.1168
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0206	0.4699	0.8105
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0035	0.0013
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0065	0.1217	0.7801
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0035	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.018	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0216	1
Schistosoma mansoni	hypothetical protein	0.0065	0.1217	0.3888
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.018	0.0311
Entamoeba histolytica	hypothetical protein	0.0119	0.2563	0.2427
Loa Loa (eye worm)	transcription factor SMAD2	0.025	0.5798	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0702	0.2203
Leishmania major	hypothetical protein, conserved	0.0025	0.0216	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0206	0.4699	0.8105
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0065	0.1217	0.7801
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0035	0.0013
Brugia malayi	MH1 domain containing protein	0.0017	0.0028	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0035	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0035	0.0013
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0065	0.1217	0.21
Loa Loa (eye worm)	hypothetical protein	0.0037	0.053	0.087
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0702	0.2203
Schistosoma mansoni	hypothetical protein	0.0079	0.1553	0.4984
Echinococcus granulosus	apoptotic protease activating factor 1	0.0037	0.053	0.3292
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0037	0.053	0.3292
Schistosoma mansoni	hypothetical protein	0.0065	0.1217	0.3888
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.018	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.4699	0.8095
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0702	0.442
Brugia malayi	MH2 domain containing protein	0.025	0.5798	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0206	0.4699	0.8095
Schistosoma mansoni	hypothetical protein	0.0037	0.053	0.1641
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0216	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0702	0.442
Loa Loa (eye worm)	hypothetical protein	0.0023	0.018	0.0264
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.018	0.0311
Onchocerca volvulus		0.0037	0.053	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0065	0.1217	0.2062
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.018	0.5
Schistosoma mansoni	caspase-7 (C14 family)	0.0037	0.053	0.164
Entamoeba histolytica	hypothetical protein	0.0079	0.1553	0.1398
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.018	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.018	0.0311
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.018	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0216	1
Brugia malayi	Cell death protein 3 precursor	0.0037	0.053	0.0913
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0079	0.1553	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1217	0.2062
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.018	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0702	0.2203
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0216	0.5
Brugia malayi	hypothetical protein	0.0037	0.053	0.0913
Echinococcus multilocularis	GPCR, family 2	0.0065	0.1217	0.7801
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0702	0.442
Echinococcus granulosus	GPCR family 2	0.0065	0.1217	0.7801
Loa Loa (eye worm)	MH2 domain-containing protein	0.025	0.5798	1
Schistosoma mansoni	hypothetical protein	0.0065	0.1217	0.3888
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0079	0.1553	1
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0119	0.2563	0.2427
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0216	0.5
Onchocerca volvulus	Cell death protein 3 homolog	0.0037	0.053	1
Schistosoma mansoni	transcription factor LCR-F1	0.0079	0.1553	0.4984
Echinococcus multilocularis	caspase 2	0.0037	0.053	0.3291
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3088	0.5303
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0702	0.121
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0035	0.0013
Echinococcus granulosus	caspase 2	0.0037	0.053	0.3291
Loa Loa (eye worm)	hypothetical protein	0.0037	0.053	0.087
Mycobacterium ulcerans	hypothetical protein	0.0023	0.018	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0216	0.5
Brugia malayi	MH1 domain containing protein	0.0017	0.0028	0.0048
Schistosoma mansoni	hypothetical protein	0.0065	0.1217	0.3888
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0035	0.139
Entamoeba histolytica	hypothetical protein	0.0079	0.1553	0.1398
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.018	1
Entamoeba histolytica	hypothetical protein	0.0079	0.1553	0.1398
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.018	1
Brugia malayi	Latrophilin receptor protein 2	0.0065	0.1217	0.21
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.018	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0702	0.442
Schistosoma mansoni	hypothetical protein	0.0141	0.3088	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.018	0.0264
Brugia malayi	MH2 domain containing protein	0.0017	0.0028	0.0048
Brugia malayi	MH2 domain containing protein	0.0017	0.0028	0.0048
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0216	1
Entamoeba histolytica	hypothetical protein	0.0079	0.1553	0.1398

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 11.62 uM	PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	= 12.1 uM	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]	ChEMBL.	No reference
IC50 (functional)	> 100 uM	PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]	ChEMBL.	No reference
Potency (functional)	0.4147 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)	1.5849 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 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)	17.7828 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)	21.1923 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 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)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1405449

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 1292964