TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 559.019 | Formula: C28H27ClN8O3
H donors: 0 H acceptors: 6 LogP: 5.21 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1nc(OC)ncc1n1nc2c(c1C(C)C)C(N(C2=O)c1cc(C)c2n(c1)c(C)nn2)c1ccc(cc1)Cl
InChi: 1S/C28H27ClN8O3/c1-14(2)23-21-22(34-37(23)20-12-30-28(40-6)31-26(20)39-5)27(38)36(24(21)17-7-9-18(29)10-8-17)19-11-15(3)25-33-32-16(4)35(25)13-19/h7-14,24H,1-6H3
InChiKey: WQBRHFBWJUCVRR-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	bromodomain containing 4	Starlite/ChEMBL	No references
Homo sapiens	CREB binding protein	Starlite/ChEMBL	No references
Homo sapiens	bromodomain containing 2	Starlite/ChEMBL	No references
Homo sapiens	bromodomain containing 3	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus multilocularis	bromodomain containing 2	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Brugia malayi	hypothetical protein	Get druggable targets OG5_126719	All targets in OG5_126719
Candida albicans	two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus granulosus	bromodomain containing 2	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein 4, brd4, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Schistosoma mansoni	bromodomain-containing protein 3 brd3	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129174	All targets in OG5_129174
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Loa Loa (eye worm)	CBP-B	Get druggable targets OG5_129174	All targets in OG5_129174
Echinococcus granulosus	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Giardia lamblia	Kinase, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus granulosus	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Neospora caninum	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Onchocerca volvulus		Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus multilocularis	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Schistosoma japonicum	ko:K08871 bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus granulosus	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Schistosoma japonicum	ko:K04498 E1A/CREB-binding protein, putative	Get druggable targets OG5_129174	All targets in OG5_129174
Echinococcus multilocularis	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Schistosoma japonicum	Protein cbp-1, putative	Get druggable targets OG5_129174	All targets in OG5_129174
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus multilocularis	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Schistosoma japonicum	IPR011071,Polysaccharide lyase family 8-like, C-terminal,domain-containing	Get druggable targets OG5_129174	All targets in OG5_129174
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Entamoeba histolytica	bromodomain-containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	Get druggable targets OG5_129174	All targets in OG5_129174
Candida albicans	two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Schistosoma japonicum	CREB-binding protein, putative	Get druggable targets OG5_129174	All targets in OG5_129174
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126719	All targets in OG5_126719
Entamoeba histolytica	bromodomain-containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Loa Loa (eye worm)	bromodomain containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Entamoeba histolytica	bromodomain-containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_126719	All targets in OG5_126719
Brugia malayi	TAZ zinc finger family protein	Get druggable targets OG5_129174	All targets in OG5_129174
Echinococcus granulosus	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Toxoplasma gondii	bromodomain-containing protein	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129174	All targets in OG5_129174
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_126719	All targets in OG5_126719
Echinococcus multilocularis	CREB binding protein	Get druggable targets OG5_129174	All targets in OG5_129174
Schistosoma mansoni	CREB-binding protein 2	Get druggable targets OG5_129174	All targets in OG5_129174
Echinococcus multilocularis	Bromodomain containing protein	Get druggable targets OG5_126719	All targets in OG5_126719

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
Schistosoma mansoni	CREB-binding protein 2	0.014	0.4714	0.4674
Plasmodium vivax	thioredoxin reductase, putative	0.0055	0.0993	0.2504
Loa Loa (eye worm)	thioredoxin reductase	0.0055	0.0993	0.0924
Giardia lamblia	Kinase, putative	0.0117	0.3732	0.9986
Mycobacterium tuberculosis	Probable reductase	0.0125	0.4056	0.8625
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0577	0.0504
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.014	0.4714	0.4674
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	chromobox protein, putative	0.0049	0.0727	0.0727
Trichomonas vaginalis	bromodomain-containing protein, putative	0.026	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0055	0.0993	0.0924
Schistosoma mansoni	hypothetical protein	0.0039	0.0325	0.0251
Brugia malayi	Thioredoxin reductase	0.0055	0.0993	0.0924
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Plasmodium falciparum	thioredoxin reductase	0.0055	0.0993	0.2504
Loa Loa (eye worm)	glutathione reductase	0.0055	0.0993	0.0924
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.0577	0.1369
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trypanosoma cruzi	trypanothione reductase, putative	0.0055	0.0993	0.2732
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.1646	0.1582
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0125	0.4056	0.8625
Schistosoma mansoni	jumonji domain containing protein	0.0088	0.2438	0.238
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.011	0.343	0.338
Entamoeba histolytica	bromodomain-containing protein	0.0117	0.3732	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.011	0.343	0.338
Loa Loa (eye worm)	bromodomain containing protein	0.0117	0.3732	0.3684
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0386	0.0313
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.0386	0.0313
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.0386	0.0313
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0055	0.0993	0.1706
Plasmodium falciparum	glutathione reductase	0.0055	0.0993	0.2504
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0125	0.4056	0.8625
Echinococcus granulosus	peregrin	0.0053	0.0921	0.0852
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0577	0.0577
Brugia malayi	chromobox protein homolog 3	0.0045	0.0577	0.0504
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0653	0.0582
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0108	0.3317	0.3266
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.0117	0.3732	0.3732
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0108	0.3317	1
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0108	0.3317	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0049	0.0727	0.178
Trichomonas vaginalis	conserved hypothetical protein	0.0162	0.5715	0.5715
Entamoeba histolytica	bromodomain-containing protein	0.0117	0.3732	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Brugia malayi	TAZ zinc finger family protein	0.014	0.4714	0.4674
Brugia malayi	Bromodomain containing protein	0.026	1	1
Plasmodium vivax	glutathione reductase, putative	0.0055	0.0993	0.2504
Echinococcus multilocularis	Bromodomain containing protein	0.0117	0.3732	0.3684
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0577	0.0577
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.026	1	1
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0117	0.3737	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.1123	0.1055
Loa Loa (eye worm)	heterochromatin protein 1	0.008	0.2125	0.2065
Trichomonas vaginalis	bromodomain containing protein, putative	0.0162	0.5715	0.5715
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0117	0.3737	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0325	0.0251
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0108	0.3317	1
Loa Loa (eye worm)	hypothetical protein	0.026	1	1
Brugia malayi	hypothetical protein	0.0098	0.2887	0.2832
Trichomonas vaginalis	bromodomain-containing protein 4, brd4, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0162	0.5715	0.5715
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0108	0.3317	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.1123	0.1055
Echinococcus multilocularis	geminin	0.0196	0.7171	0.7149
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0125	0.4056	0.8625
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0138	0.4665	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0138	0.4665	1
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0117	0.3737	0.3737
Echinococcus multilocularis	chromobox protein 1	0.008	0.2125	0.2065
Toxoplasma gondii	thioredoxin reductase	0.0055	0.0993	0.2504
Brugia malayi	Heterochromatin protein 1	0.008	0.2125	0.2065
Onchocerca volvulus		0.0117	0.3732	1
Echinococcus granulosus	CREB binding protein	0.0093	0.266	0.2603
Brugia malayi	glutathione reductase	0.0055	0.0993	0.0924
Onchocerca volvulus		0.0035	0.015	0.0202
Brugia malayi	jmjC domain containing protein	0.0041	0.0386	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1123	0.1055
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0108	0.3317	0.3266
Echinococcus multilocularis	peregrin	0.0053	0.0921	0.0852
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.1123	0.1055
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1129	0.1061
Echinococcus multilocularis	CREB binding protein	0.0101	0.303	0.2976
Schistosoma mansoni	chromobox protein	0.008	0.2125	0.2065
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0653	0.0582
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0325	0.0251
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0108	0.3317	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	bromodomain-containing protein, putative	0.026	1	1
Schistosoma mansoni	hypothetical protein	0.0196	0.7171	0.7149
Echinococcus multilocularis	chromobox protein 1	0.008	0.2125	0.2065
Schistosoma mansoni	chromobox protein	0.008	0.2125	0.2065
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0117	0.3737	1
Entamoeba histolytica	bromodomain-containing protein	0.0117	0.3732	0.5
Loa Loa (eye worm)	CBP-B	0.0102	0.3076	0.3023
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0108	0.3317	0.3266
Trichomonas vaginalis	chromobox protein, putative	0.008	0.2125	0.2125
Toxoplasma gondii	bromodomain-containing protein	0.0117	0.3732	0.9986
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0117	0.3737	0.3737
Loa Loa (eye worm)	hypothetical protein	0.0035	0.015	0.0075
Trichomonas vaginalis	bromodomain containing protein, putative	0.0117	0.3732	0.3732
Echinococcus granulosus	geminin	0.0196	0.7171	0.7149
Echinococcus granulosus	chromobox protein 1	0.008	0.2125	0.2065
Mycobacterium tuberculosis	Probable dehydrogenase	0.0125	0.4056	0.8625
Trichomonas vaginalis	chromobox protein, putative	0.0049	0.0727	0.0727
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0117	0.3737	0.3737
Echinococcus granulosus	thioredoxin glutathione reductase	0.0055	0.0993	0.0924
Trichomonas vaginalis	conserved hypothetical protein	0.0117	0.3732	0.3732
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0125	0.4056	0.8625
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0138	0.4665	1
Schistosoma mansoni	hypothetical protein	0.0196	0.7171	0.7149
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0108	0.3317	0.3266
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0117	0.3737	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Brugia malayi	jmjC domain containing protein	0.011	0.343	0.338
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.0386	0.0313
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0162	0.5715	0.5715
Brugia malayi	Bromodomain containing protein	0.0053	0.0921	0.0852
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0108	0.3317	0.3266
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0138	0.4665	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1119	0.1051
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Echinococcus granulosus	chromobox protein 1	0.008	0.2125	0.2065
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Echinococcus granulosus	bromodomain containing 2	0.026	1	1
Echinococcus multilocularis	bromodomain containing 2	0.026	1	1
Echinococcus granulosus	CREB binding protein	0.014	0.4714	0.4674
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	chromobox protein, putative	0.008	0.2125	0.2125
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0108	0.3317	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.487	0.487
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0162	0.5715	0.5715
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.007	0.1682	0.4385
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0386	0.0313
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0117	0.3732	0.3732
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0036	0.0164	0.0142

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 43 nM	BindingDB_Patents: TR-FRET In-Vitro Binding Assay. All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 uL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 uL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30 C. for 35 minutes.	ChEMBL.	No reference
IC50 (binding)	= 2800 nM	BindingDB_Patents: AlphaScreen In-Vitro Binding Assay. In order to assess bromodomain selectivity, we set up a binding assay using the bromodomain encoded by the CREBBP gene. Compounds were tested in the CREBBP assay with a similar protocol, however using AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, Perkin Elmer) as detection readout instead of TR-FRET. The assay was started by stepwise addition of 4.5 uL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.02% BSA, 150 mM NaCl, 324 nM His-CREBBP (1081-1197) (custom production at Viva Biotech Ltd.)) and 4.5 uL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.02% BSA, 150 mM NaCl, 120 nM acetyl-histone H4 (AcK 5, 8, 12) (Biosyntan GmbH)). Reactions were incubated at 30 C. for 35 minutes. Subsequently 4.5 uL per well detection mix (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.02% BSA, 150 mM NaCl, 45 ug/ml Ni-chelate acceptor beads, 45 ug/mL streptavidin-donor beads) (Perkin Elmer)) were added.	ChEMBL.	No reference

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.

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External resources for this compound

ChEMBL: CHEMBL3650916

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1954689