TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 573.868 | Formula: C29H22BrClN4O2
H donors: 1 H acceptors: 3 LogP: 6.6 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1Cl)c1nn(cc1c1ccncc1)c1cccc(c1)NC(=O)c1ccc(c(c1)C)Br
InChi: 1S/C29H22BrClN4O2/c1-18-14-21(6-8-25(18)30)29(36)33-22-4-3-5-23(16-22)35-17-24(19-10-12-32-13-11-19)28(34-35)20-7-9-26(31)27(15-20)37-2/h3-17H,1-2H3,(H,33,36)
InChiKey: GPWSSWVVVKGWBE-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
Leishmania major	hypothetical protein, conserved	0.0035	0	0.5
Plasmodium vivax	bromodomain protein, putative	0.0035	0	0.5
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.0141	0.1294	0.232
Trichomonas vaginalis	bromodomain-containing protein 4, brd4, putative	0.0221	0.2266	0.4061
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0035	0	0.5
Echinococcus granulosus	CREB binding protein	0.01	0.079	0.1415
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Echinococcus multilocularis	CREB binding protein	0.0107	0.088	0.1578
Echinococcus multilocularis	Bromodomain containing protein	0.0221	0.2266	0.4061
Echinococcus multilocularis	bromodomain containing 2	0.0495	0.5579	1
Trypanosoma cruzi	Bromodomain, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	conserved hypothetical protein	0.0308	0.3314	0.5939
Echinococcus granulosus	CREB binding protein	0.0141	0.1294	0.232
Trypanosoma cruzi	Bromodomain, putative	0.0035	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Giardia lamblia	Kinase, putative	0.0221	0.2266	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0495	0.5579	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Entamoeba histolytica	bromodomain-containing protein	0.0221	0.2266	1
Trypanosoma cruzi	Bromodomain, putative	0.0035	0	0.5
Plasmodium falciparum	bromodomain protein, putative	0.0035	0	0.5
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Plasmodium falciparum	bromodomain protein 2, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Toxoplasma gondii	bromodomain-containing protein	0.0221	0.2266	1
Brugia malayi	Bromodomain containing protein	0.0495	0.5579	0.5579
Trichomonas vaginalis	conserved hypothetical protein	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Loa Loa (eye worm)	CBP-B	0.0108	0.0892	0.0892
Trichomonas vaginalis	bromodomain containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain containing protein, putative	0.0308	0.3314	0.5939
Plasmodium vivax	bromodomain protein, putative	0.0035	0	0.5
Plasmodium falciparum	bromodomain protein 1	0.0035	0	0.5
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.0495	0.5579	1
Brugia malayi	hypothetical protein	0.0551	0.6266	0.6266
Echinococcus granulosus	bromodomain containing 2	0.0495	0.5579	1
Trypanosoma brucei	Bromodomain factor 1	0.0035	0	0.5
Trypanosoma brucei	Bromodomain, putative	0.0035	0	0.5
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.0221	0.2266	0.4061
Trypanosoma cruzi	Bromodomain factor 1	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0308	0.3314	0.5939
Trichomonas vaginalis	conserved hypothetical protein	0.0273	0.2894	0.5186
Loa Loa (eye worm)	bromodomain containing protein	0.0221	0.2266	0.2266
Plasmodium vivax	bromodomain protein, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trypanosoma cruzi	bromodomain-containing protein 3	0.0035	0	0.5
Leishmania major	hypothetical protein, conserved	0.0035	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trypanosoma cruzi	Bromodomain, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0198	0.0198
Trypanosoma cruzi	bromodomain factor 2 protein	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Entamoeba histolytica	bromodomain-containing protein	0.0221	0.2266	1
Trypanosoma cruzi	Bromodomain, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Trypanosoma brucei	Bromodomain, putative	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Loa Loa (eye worm)	hypothetical protein	0.0859	1	1
Plasmodium vivax	SET domain containing protein	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0308	0.3314	0.5939
Onchocerca volvulus		0.0221	0.2266	1
Schistosoma mansoni	CREB-binding protein 2	0.0141	0.1294	0.232
Brugia malayi	TAZ zinc finger family protein	0.0141	0.1294	0.1294
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0221	0.2266	0.4061
Leishmania major	hypothetical protein, conserved,predicted bromodomain protein	0.0035	0	0.5
Trypanosoma brucei	AAA ATPase, putative	0.0035	0	0.5
Trypanosoma brucei	bromodomain factor 2 protein, putative	0.0035	0	0.5
Trypanosoma brucei	Bromodomain, putative	0.0035	0	0.5
Entamoeba histolytica	bromodomain-containing protein	0.0221	0.2266	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0308	0.3314	0.5939
Leishmania major	DNA-binding protein, putative,predicted bromodomain protein	0.0035	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0495	0.5579	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 83.49 %	Growth inhibition of human MDA-MB-468 cells assessed as cell growth at 10 uM after 48 hrs by sulforhodamine B assay	ChEMBL.	23732996

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: CHEMBL2441793

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1793846