TDR Targets

Basic information

Technical information

TDR Targets ID: 1397059
Name: STK274720
MW: 484.182 | Formula: C19H20Br2N2O3
H donors: 1 H acceptors: 3 LogP: 2.96 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(N1C(=O)C2C(C1=O)C1CC2C(C1Br)Br)C)Nc1cccc(c1)C
InChi: 1S/C19H20Br2N2O3/c1-8-4-3-5-10(6-8)22-17(24)9(2)23-18(25)13-11-7-12(14(13)19(23)26)16(21)15(11)20/h3-6,9,11-16H,7H2,1-2H3,(H,22,24)
InChiKey: UNCGHKOJAIRPRK-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

2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-N-(3-methylphenyl)propanamide
MLS000325218
SMR000164207
AK-918/40864095

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	corticotropin releasing hormone binding protein		No references
Homo sapiens	corticotropin releasing hormone receptor 2		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130760	All targets in OG5_130760
Schistosoma japonicum	IPR001879,Hormone receptor, extracellular,domain-containing	Get druggable targets OG5_130760	All targets in OG5_130760
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	corticotropin releasing hormone receptor 2	438 aa	383 aa	26.1 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0097	0.0573	0.1824
Mycobacterium leprae	putative cytochrome p450	0.0097	0.0573	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0097	0.0573	0.229
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0097	0.0573	0.1824
Echinococcus multilocularis		0.0097	0.0573	0.0573
Schistosoma mansoni	cytochrome P450	0.0097	0.0573	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2504	1
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0097	0.0573	0.229
Schistosoma mansoni	hypothetical protein	0.0097	0.0573	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0097	0.0573	0.229
Loa Loa (eye worm)	cytochrome P450 family protein	0.0338	0.3143	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0097	0.0573	0.1824
Brugia malayi	Cytochrome P450 family protein	0.0338	0.3143	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0338	0.3143	1
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0097	0.0573	0.229
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0179	0.0569
Brugia malayi	cytochrome P450	0.0097	0.0573	0.1824
Brugia malayi	Cytochrome P450 family protein	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0097	0.0573	0.229
Brugia malayi	Cytochrome P450 family protein	0.0097	0.0573	0.1824
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0126	0.04
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0097	0.0573	0.229
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0097	0.0573	0.1824
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0179	0.0569
Mycobacterium leprae	Conserved hypothetical protein	0.0097	0.0573	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0097	0.0573	0.229
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0097	0.0573	0.1824
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0126	0.0126
Leishmania major	cytochrome p450-like protein	0.0097	0.0573	0.1824
Loa Loa (eye worm)	hypothetical protein	0.024	0.2105	0.6698
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0097	0.0573	0.229
Echinococcus granulosus	cytochrome P450 2K1	0.0097	0.0573	0.3338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0126	0.2192
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0097	0.0573	0.1824
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0126	0.0731
Leishmania major	cytochrome p450-like protein	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0338	0.3143	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0097	0.0573	0.229
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0097	0.0573	0.229
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0097	0.0573	0.229
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0097	0.0573	0.229
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0126	0.2192
Loa Loa (eye worm)	cytochrome P450 family protein	0.0097	0.0573	0.1824
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0245	0.2158	0.6864
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0126	0.0126
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0097	0.0573	0.229
Trypanosoma cruzi	cytochrome P450, putative	0.0338	0.3143	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0204	0.1718	0.1718
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0097	0.0573	0.229
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0097	0.0573	0.1824
Leishmania major	cytochrome p450-like protein	0.0338	0.3143	1
Trypanosoma cruzi	cytochrome P450, putative	0.0338	0.3143	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0097	0.0573	0.229
Brugia malayi	Cytochrome P450 family protein	0.0338	0.3143	1
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0097	0.0573	0.1824
Loa Loa (eye worm)	CYP4Cod1	0.0338	0.3143	1
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0097	0.0573	0.1824
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0097	0.0573	0.1824
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0126	0.2192
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0097	0.0573	0.229
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0097	0.0573	0.1824
Trypanosoma brucei	cytochrome P450, putative	0.0338	0.3143	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0097	0.0573	0.229
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0097	0.0573	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0097	0.0573	0.1824
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0097	0.0573	0.1824
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0126	0.0731
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0126	0.04
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0097	0.0573	0.229
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0097	0.0573	0.229
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0204	0.1718	1
Loa Loa (eye worm)	cytochrome P450	0.0097	0.0573	0.1824
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0097	0.0573	0.229
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0097	0.0573	0.1824
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2158	0.6864
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0097	0.0573	0.1824

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 9.65 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 1.122 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 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)	10.4179 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)	11.6891 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 (binding)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1518013

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1397059