TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 645.77 | Formula: C28H31N5O7S3
H donors: 4 H acceptors: 7 LogP: 4.46 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCCSc1ccccc1)NC(=O)C
InChi: 1S/C28H31N5O7S3/c1-19(34)30-25(14-16-41-2)28(36)31-21-10-8-20(9-11-21)27(35)32-43(39,40)23-12-13-24(26(18-23)33(37)38)29-15-17-42-22-6-4-3-5-7-22/h3-13,18,25,29H,14-17H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/t25-/m0/s1
InChiKey: KYPRCPIEBXYIAR-VWLOTQADSA-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	myeloid cell leukemia 1	Starlite/ChEMBL	References
Homo sapiens	B-cell CLL/lymphoma 2	Starlite/ChEMBL	References
Homo sapiens	BCL2-like 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	EGFP:Bcl2 fusion protein	Get druggable targets OG5_139665	All targets in OG5_139665
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	Get druggable targets OG5_139665	All targets in OG5_139665

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
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0061	0.0394	0.0365
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0061	0.0394	0.0533
Brugia malayi	conserved hypotetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0061	0.0394	0.0533
Leishmania major	DNA polymerase eta, putative	0.0034	0.0095	0.0107
Brugia malayi	Steroid receptor seven-up type 2	0.0061	0.0394	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1551	0.2183
Echinococcus granulosus	geminin	0.0184	0.1744	0.1719
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0061	0.0394	0.0533
Entamoeba histolytica	hypothetical protein	0.0039	0.0149	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Echinococcus granulosus	transcription factor Dp 1	0.0385	0.3955	0.3937
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0029	0.0037	0.0024
Brugia malayi	nuclear receptor NHR-88	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0075	0.0079
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0665	0.7037	1
Echinococcus multilocularis	FTZ F1 alpha	0.0061	0.0394	0.0365
Leishmania major	DNA polymerase eta, putative	0.0049	0.0254	0.0333
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0061	0.0394	0.0365
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0061	0.0394	0.0365
Trypanosoma brucei	DNA polymerase eta, putative	0.0049	0.0254	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0167	0.1551	0.1526
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.086	0.9173	0.9171
Loa Loa (eye worm)	apoptosis regulator protein	0.0167	0.1551	0.2183
Brugia malayi	nuclear receptor NHR-67	0.0029	0.0037	0.0024
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0265	0.0289
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0665	0.7037	0.7671
Schistosoma mansoni	hypothetical protein	0.0184	0.1744	0.1901
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0061	0.0394	0.0533
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0265	0.035
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0265	0.0236
Echinococcus multilocularis	transcription factor Dp 1	0.0385	0.3955	0.3937
Onchocerca volvulus	Protein ultraspiracle homolog	0.0061	0.0394	1
Brugia malayi	ecdysteroid receptor	0.0061	0.0394	0.0533
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0476	0.0519
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0061	0.0394	0.0429
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0029	0.0037	0.0024
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0037	0.0007
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0665	0.7037	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0029	0.0037	0.0024
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0061	0.0394	0.0533
Brugia malayi	TAR-binding protein	0.0069	0.0476	0.065
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0029	0.0037	0.0007
Brugia malayi	Flap endonuclease-1	0.0028	0.003	0.0014
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0061	0.0394	0.0365
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0061	0.0394	0.0533
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0149	0.0119
Echinococcus granulosus	FTZ F1 alpha	0.0061	0.0394	0.0365
Brugia malayi	RNA binding protein	0.0069	0.0476	0.065
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0029	0.0037	0.0024
Schistosoma mansoni	hypothetical protein	0.0167	0.1551	0.1691
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.0095	0.0107
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0935	1	1
Giardia lamblia	Flap structure-specific endonuclease	0.0028	0.003	0.5
Echinococcus granulosus	nuclear receptor nhr 48	0.0029	0.0037	0.0007
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0032	0.0075	0.0082
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0029	0.0037	0.004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0265	0.0289
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0061	0.0394	0.0533
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0061	0.0394	0.0429
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0665	0.7037	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0061	0.0394	0.0533
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0061	0.0394	0.0365
Brugia malayi	nuclear hormone receptor family member odr-7	0.0029	0.0037	0.0024
Brugia malayi	tailless protein	0.0029	0.0037	0.0024
Entamoeba histolytica	hypothetical protein	0.0039	0.0149	0.0169
Schistosoma mansoni	thyroid hormone receptor	0.0061	0.0394	0.0429
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0032	0.0075	0.0079
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0061	0.0394	0.0365
Brugia malayi	Nuclear hormone receptor E75	0.0029	0.0037	0.0024
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.0037	0.004
Brugia malayi	Nuclear hormone receptor-like 1	0.0061	0.0394	0.0533
Schistosoma mansoni	hypothetical protein	0.0184	0.1744	0.1901
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0061	0.0394	0.0429
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0827	0.8816	0.8813
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0476	0.0519
Schistosoma mansoni	hypothetical protein	0.0167	0.1551	0.1691
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0061	0.0394	0.0365
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0029	0.0037	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0665	0.7037	0.7028
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0476	0.065
Brugia malayi	hypothetical protein	0.0032	0.0075	0.0079
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0028	0.003	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0075	0.0079
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0029	0.0037	0.0007
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0028	0.003	0.0014
Schistosoma mansoni	thyroid hormone receptor	0.0061	0.0394	0.0429
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0149	0.0119
Brugia malayi	nuclear hormone receptor	0.0061	0.0394	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0265	0.0236
Schistosoma mansoni	nuclear receptor	0.0029	0.0037	0.004
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0061	0.0394	0.0365
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0476	0.065
Brugia malayi	photoreceptor-specific nuclear receptor	0.0061	0.0394	0.0533
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0061	0.0394	0.0365
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0028	0.003	0.0014
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0061	0.0394	0.0365
Brugia malayi	nuclear hormone receptor	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0029	0.0037	0.0024
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0029	0.0037	0.0007
Schistosoma mansoni	hypothetical protein	0.0039	0.0149	0.0162
Brugia malayi	hypothetical protein	0.0032	0.0075	0.0079
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0167	0.1551	0.2183
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0029	0.0037	0.0007
Brugia malayi	ImpB/MucB/SamB family protein	0.0049	0.0254	0.0333
Loa Loa (eye worm)	steroid hormone receptor	0.0061	0.0394	0.0533
Plasmodium vivax	flap endonuclease 1, putative	0.0028	0.003	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0061	0.0394	0.0429
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0061	0.0394	0.0365
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0061	0.0394	0.0429
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0665	0.7037	1
Loa Loa (eye worm)	DR-78	0.0029	0.0037	0.0024
Schistosoma mansoni	nuclear receptor	0.0029	0.0037	0.004
Echinococcus multilocularis	geminin	0.0184	0.1744	0.1719
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.0037	0.004
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0029	0.0037	0.0007
Schistosoma mansoni	apoptosis regulator bax	0.0167	0.1551	0.1691
Brugia malayi	hypothetical protein	0.0039	0.0149	0.0183
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0061	0.0394	0.0533
Schistosoma mansoni	nuclear hormone receptor	0.0061	0.0394	0.0429
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0032	0.0075	0.0046
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0476	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0075	0.0079
Brugia malayi	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0061	0.0394	0.0533
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0061	0.0394	0.0533
Trichomonas vaginalis	flap endonuclease-1, putative	0.0028	0.003	0.5
Echinococcus multilocularis	dna polymerase eta	0.0049	0.0254	0.0225
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0476	0.0519
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0061	0.0394	0.0533
Plasmodium falciparum	flap endonuclease 1	0.0028	0.003	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0029	0.0037	0.004
Onchocerca volvulus	Bile acid receptor homolog	0.0061	0.0394	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0061	0.0394	0.0365
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0032	0.0075	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Echinococcus granulosus	dna polymerase eta	0.0049	0.0254	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0075	0.0079
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0665	0.7037	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0032	0.0075	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0476	0.065
Entamoeba histolytica	hypothetical protein	0.0039	0.0149	0.0169
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0028	0.003	0.1335
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0037	0.0007
Echinococcus multilocularis	nuclear receptor nhr 48	0.0029	0.0037	0.0007
Schistosoma mansoni	hypothetical protein	0.0167	0.1551	0.1691
Brugia malayi	nuclear receptor RXR	0.0029	0.0037	0.0024
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0265	0.0236
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0476	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0254	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0075	0.0079
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0061	0.0394	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0061	0.0394	0.0533
Schistosoma mansoni	coup transcription factor	0.0061	0.0394	0.0429
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0265	0.0236
Echinococcus multilocularis	ecdysone induced protein 78C	0.0061	0.0394	0.0365
Entamoeba histolytica	hypothetical protein	0.0039	0.0149	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0061	0.0394	0.0533
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0061	0.0394	0.0429
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0061	0.0394	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0665	0.7037	0.7028
Onchocerca volvulus		0.0061	0.0394	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0061	0.0394	0.0365
Brugia malayi	orphan nuclear receptor NR2E1	0.0029	0.0037	0.0024
Trypanosoma cruzi	DNA polymerase eta, putative	0.0049	0.0254	0.0333
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0265	0.035
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0061	0.0394	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Loa Loa (eye worm)	flap endonuclease-1	0.0028	0.003	0.0014
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0476	0.0447
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0167	0.1551	0.1526
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0061	0.0394	0.0533
Schistosoma mansoni	retinoic acid receptor RXR	0.086	0.9173	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0665	0.7037	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0075	0.0079
Brugia malayi	nuclear receptor NHR-88	0.0061	0.0394	0.0533
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0061	0.0394	0.0533
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0265	0.0289
Schistosoma mansoni	RAR-like nuclear receptor	0.0061	0.0394	0.0429
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0061	0.0394	0.0533
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0476	0.0519
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0149	0.0162
Brugia malayi	steroid hormone receptor	0.0061	0.0394	0.0533
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0167	0.1551	0.1691
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0665	0.7037	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0061	0.0394	0.0533
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0061	0.0394	0.0533
Brugia malayi	ecdysone receptor	0.0029	0.0037	0.0024
Schistosoma mansoni	zinc finger protein	0.0029	0.0037	0.004
Brugia malayi	Nuclear hormone receptor E75	0.0029	0.0037	0.0024
Echinococcus granulosus	thyroid hormone receptor alpha	0.0029	0.0037	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0075	0.0079
Schistosoma mansoni	nuclear receptor nhr-48	0.0029	0.0037	0.004
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0024
Brugia malayi	hypothetical protein	0.0029	0.0037	0.0024
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0476	0.065
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0061	0.0394	1
Schistosoma mansoni	DNA polymerase eta	0.0049	0.0254	0.0277
Brugia malayi	nuclear receptor RXR	0.0032	0.0075	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0394	0.0533
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0034	0.0095	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 16.01 %	Cytotoxicity against human MDA-MB-435 cells expressing Bcl-xL, Bcl-2 and Mcl-1 at 100 ug/ml after 72 hrs by MTT assay relative to control	ChEMBL.	22172701
GI (functional)	= 40.12 %	Cytotoxicity against human Raji cells expressing Bcl-xL, Bcl-2 and Mcl-1 at 100 ug/ml after 72 hrs by MTT assay relative to control	ChEMBL.	22172701
Ki (binding)	= 3.11 uM	Binding affinity to Mcl-1 by competitive fluorescence polarization assay	ChEMBL.	22172701
Ki (binding)	= 3.52 uM	Binding affinity to Bcl-2 by competitive fluorescence polarization assay	ChEMBL.	22172701
Ki (binding)	= 3.91 uM	Binding affinity to Bcl-xL by competitive fluorescence polarization assay	ChEMBL.	22172701

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: CHEMBL1940664

Bibliographic References

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Detailed information for compound 1595314