TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 631.303 | Formula: C29H23Br2F2NO3
H donors: 1 H acceptors: 2 LogP: 7.97 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)Cc1cc(Br)c(c(c1)Br)N(Cc1cc(F)cc(c1)F)Cc1ccc(cc1)Oc1ccccc1C
InChi: 1S/C29H23Br2F2NO3/c1-18-4-2-3-5-27(18)37-24-8-6-19(7-9-24)16-34(17-21-10-22(32)15-23(33)11-21)29-25(30)12-20(13-26(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36)
InChiKey: PFQVSLTZVHBYGD-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	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	References

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
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0104	0.4567	1
Brugia malayi	jmjC domain containing protein	0.0075	0.3005	0.3005
Mycobacterium tuberculosis	Probable oxidoreductase	0.0104	0.4567	1
Schistosoma mansoni	tar DNA-binding protein	0.0204	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.4219	0.4219
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1851	0.1851
Echinococcus multilocularis	tar DNA binding protein	0.0204	1	1
Brugia malayi	PHD-finger family protein	0.002	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0107	0.4711	0.4711
Loa Loa (eye worm)	RNA binding protein	0.0204	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0075	0.3005	0.3005
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0203	0.9994	0.9994
Echinococcus multilocularis	lysine specific demethylase 5A	0.0075	0.3005	0.3005
Schistosoma mansoni	chromobox protein	0.0076	0.3022	0.3022
Schistosoma mansoni	tar DNA-binding protein	0.0204	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.1214	0.316
Plasmodium falciparum	glutathione reductase	0.0041	0.1139	0.4969
Toxoplasma gondii	PHD-finger domain-containing protein	0.0062	0.2292	1
Echinococcus granulosus	chromobox protein 1	0.0076	0.3022	0.3022
Trypanosoma cruzi	trypanothione reductase, putative	0.0041	0.1139	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.002	0.0014	0.006
Schistosoma mansoni	hypothetical protein	0.0062	0.2292	0.2292
Loa Loa (eye worm)	heterochromatin protein 1	0.0076	0.3022	0.3022
Brugia malayi	Thioredoxin reductase	0.0041	0.1139	0.1139
Loa Loa (eye worm)	thioredoxin reductase	0.0041	0.1139	0.1139
Brugia malayi	jmjC domain containing protein	0.0203	0.9994	0.9994
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.5951	0.5951
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.1389	0.427
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.4219	0.4219
Plasmodium vivax	thioredoxin reductase, putative	0.0041	0.1139	0.4969
Brugia malayi	F/Y-rich N-terminus family protein	0.002	0.0014	0.0014
Schistosoma mansoni	tar DNA-binding protein	0.0204	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.4219	0.4219
Echinococcus multilocularis	jumonji domain containing protein	0.0086	0.3618	0.3618
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0093	0.3998	0.8342
Echinococcus granulosus	tar DNA binding protein	0.0204	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.5951	0.5951
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0104	0.4567	1
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.1389	0.3419
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.4219	0.4219
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1214	0.1214
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.1389	0.3419
Echinococcus granulosus	PHD finger protein rhinoceros	0.0062	0.2292	0.2292
Loa Loa (eye worm)	PHD-finger family protein	0.0062	0.2292	0.2292
Brugia malayi	Heterochromatin protein 1	0.0076	0.3022	0.3022
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.4219	0.4219
Echinococcus granulosus	chromobox protein 1	0.0076	0.3022	0.3022
Schistosoma mansoni	hypothetical protein	0.002	0.0014	0.0014
Echinococcus granulosus	jumonji domain containing protein	0.0086	0.3618	0.3618
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.1169	0.1169
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0104	0.4567	1
Schistosoma mansoni	jumonji domain containing protein	0.0162	0.7716	0.7716
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0203	0.9994	0.9994
Loa Loa (eye worm)	jmjC domain-containing protein	0.0075	0.3005	0.3005
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0716	0.0716
Plasmodium vivax	hypothetical protein, conserved	0.0062	0.2292	1
Plasmodium falciparum	thioredoxin reductase	0.0041	0.1139	0.4969
Giardia lamblia	PHD finger protein 15	0.0062	0.2292	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0093	0.3998	0.8342
Brugia malayi	RNA recognition motif domain containing protein	0.0204	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0204	1	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0062	0.2292	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0062	0.2292	0.2292
Plasmodium falciparum	phd finger protein, putative	0.0062	0.2292	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.1169	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0062	0.2292	0.2292
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.3022	1
Onchocerca volvulus	Alhambra homolog	0.0062	0.2292	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1851	0.1851
Brugia malayi	chromobox protein homolog 3	0.0042	0.1214	0.1214
Loa Loa (eye worm)	glutathione reductase	0.0041	0.1139	0.1139
Echinococcus granulosus	peregrin	0.0062	0.2292	0.2292
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.4219	0.4219
Echinococcus multilocularis	chromobox protein 1	0.0076	0.3022	0.3022
Toxoplasma gondii	thioredoxin reductase	0.0041	0.1139	0.4969
Brugia malayi	glutathione reductase	0.0041	0.1139	0.1139
Brugia malayi	AF-10 protein	0.002	0.0014	0.0014
Plasmodium vivax	glutathione reductase, putative	0.0041	0.1139	0.4969
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.4219	0.4219
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.3022	1
Loa Loa (eye worm)	TAR-binding protein	0.0204	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0204	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.4219	0.4219
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.002	0.0014	0.006
Schistosoma mansoni	tar DNA-binding protein	0.0204	1	1
Trypanosoma brucei	trypanothione reductase	0.0041	0.1139	1
Schistosoma mansoni	chromobox protein	0.0076	0.3022	0.3022
Loa Loa (eye worm)	hypothetical protein	0.002	0.0014	0.0014
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0062	0.2292	0.2292
Brugia malayi	PHD-finger family protein	0.0062	0.2292	0.2292
Brugia malayi	Bromodomain containing protein	0.0062	0.2292	0.2292
Loa Loa (eye worm)	hypothetical protein	0.0037	0.092	0.092
Mycobacterium tuberculosis	Probable reductase	0.0093	0.3998	0.8342
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.4219	0.4219
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.002	0.0014	0.006
Loa Loa (eye worm)	jmjC domain-containing protein	0.0128	0.5897	0.5897
Schistosoma mansoni	hypothetical protein	0.0037	0.092	0.092
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1851	0.1851
Plasmodium vivax	hypothetical protein, conserved	0.002	0.0014	0.006
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.1214	0.2714
Echinococcus multilocularis	peregrin	0.0062	0.2292	0.2292
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1851	0.1851
Echinococcus multilocularis	chromobox protein 1	0.0076	0.3022	0.3022
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0093	0.3998	0.8342
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.002	0.0014	0.0014
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.002	0.0014	0.0121
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0093	0.3998	0.8342
Leishmania major	trypanothione reductase	0.0041	0.1139	1
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.1214	0.2714
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.092	0.092
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.002	0.0014	0.0121
Brugia malayi	TAR-binding protein	0.0204	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0093	0.3998	0.8342
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0075	0.3005	0.3005
Echinococcus granulosus	lysine specific demethylase 5A	0.0075	0.3005	0.3005
Brugia malayi	MH2 domain containing protein	0.0129	0.5951	0.5951

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay	ChEMBL.	22917520
IC50 (functional)		Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay	ChEMBL.	22917520
IC50 (binding)	= 1278 nM	Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting	ChEMBL.	22917520

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

ChEMBL: CHEMBL2087294

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1675501