TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.616 | Formula: C28H31FN2O11S
H donors: 6 H acceptors: 9 LogP: 0.17 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](CC[C@@H](c3ccc(cc3)F)O)C(=O)N2C#CCNS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
InChiKey: NXKQCLGJGYHISK-LGVKIFKBSA-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
Macaca mulatta	Niemann-Pick C1-like 1 protein	Starlite/ChEMBL	References
Rattus norvegicus	Niemann-Pick C1-like protein 1	Starlite/ChEMBL	References
Homo sapiens	NPC1-like 1	Starlite/ChEMBL	References
Canis lupus familiaris	Niemann-Pick C1-like 1 protein	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206

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
Trypanosoma brucei	protein kinase, putative	0.0051	0.0332	0.5211
Brugia malayi	Patched related family protein 4	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Schistosoma mansoni	hypothetical protein	0.0036	0.0156	0.0133
Mycobacterium ulcerans	proteasome PrcA	0.0809	0.9421	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0578	0.0745
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0604	0.6964	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0135	0.1339	1
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Echinococcus multilocularis	sterol regulatory element binding protein	0.0255	0.2784	0.2737
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Echinococcus multilocularis	peroxidasin	0.0135	0.1339	0.1283
Loa Loa (eye worm)	patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0578	0.116
Loa Loa (eye worm)	patched family protein	0.0036	0.0157	0.0209
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Echinococcus granulosus	expressed conserved protein	0.0362	0.4062	0.5338
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.0332	0.027
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	Patched related family protein 10	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0578	0.116
Onchocerca volvulus	Dual oxidase homolog	0.0135	0.1339	1
Loa Loa (eye worm)	patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Mycobacterium tuberculosis	Proteasome alpha subunit PrcA; assembles with beta subunit PrcB.	0.0809	0.9421	1
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0255	0.2784	0.6139
Echinococcus multilocularis	protein patched	0.0255	0.2784	0.2737
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Schistosoma mansoni	hypothetical protein	0.0303	0.3353	0.4767
Echinococcus multilocularis	Niemann Pick C1 protein	0.0398	0.4494	0.4459
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0332	0.1193
Onchocerca volvulus	Peroxidasin homolog	0.0135	0.1339	1
Brugia malayi	Animal haem peroxidase family protein	0.0135	0.1339	0.2877
Schistosoma mansoni	hypothetical protein	0.0049	0.0314	0.0362
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.0332	0.0358
Brugia malayi	Animal haem peroxidase family protein	0.0135	0.1339	0.2877
Echinococcus granulosus	snurportin 1	0.0303	0.3353	0.4391
Brugia malayi	hypothetical protein	0.0135	0.1339	0.2877
Schistosoma mansoni	peroxidasin	0.0135	0.1339	0.1847
Brugia malayi	beta-lactamase family protein	0.0071	0.0578	0.116
Brugia malayi	beta-lactamase	0.0071	0.0578	0.116
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.0332	0.0358
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0332	0.1193
Toxoplasma gondii	patched family protein	0.0036	0.0157	0.1798
Schistosoma mansoni	patched 1	0.0255	0.2784	0.3942
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0578	0.116
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Echinococcus multilocularis	protein dispatched 1	0.0291	0.3216	0.3172
Echinococcus granulosus	beta LACTamase domain containing family member	0.0071	0.0578	0.0686
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.0332	0.5744
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0578	0.2077
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0578	1
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Brugia malayi	Niemann-Pick C1 protein precursor	0.0398	0.4494	1
Onchocerca volvulus		0.0071	0.0578	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Brugia malayi	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	Patched related family protein 12	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0312	0.3472	0.7693
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0578	0.2077
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0356	0.0659
Schistosoma mansoni	peroxidasin	0.0135	0.1339	0.1847
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.0332	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0303	0.3353	0.7424
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0156	0.0208
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.0332	0.5744
Onchocerca volvulus		0.0135	0.1339	1
Loa Loa (eye worm)	hypothetical protein	0.0398	0.4494	1
Toxoplasma gondii	patched family protein	0.0036	0.0157	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Brugia malayi	Animal haem peroxidase family protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	protein C24B5.3	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0578	0.116
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0156	0.0208
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Echinococcus multilocularis	Niemann Pick C1 protein	0.0653	0.7553	0.7538
Brugia malayi	Animal haem peroxidase family protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Brugia malayi	hypothetical protein	0.0036	0.0157	0.0209
Plasmodium vivax	hypothetical protein, conserved	0.0071	0.0578	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.0332	0.5744
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Schistosoma mansoni	hypothetical protein	0.0049	0.0314	0.0362
Loa Loa (eye worm)	animal heme peroxidase	0.0135	0.1339	0.2877
Echinococcus multilocularis	snurportin 1	0.0303	0.3353	0.331
Onchocerca volvulus		0.0135	0.1339	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0071	0.0578	0.0517
Toxoplasma gondii	hypothetical protein	0.0036	0.0157	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	Animal haem peroxidase family protein	0.0135	0.1339	0.2877
Trichomonas vaginalis	conserved hypothetical protein	0.0255	0.2784	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Echinococcus granulosus	Niemann Pick C1 protein	0.0653	0.7553	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0135	0.1339	0.2877
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.0332	0.5744
Brugia malayi	Peroxidasin	0.0135	0.1339	0.2877
Brugia malayi	protein C24B5.3	0.0036	0.0157	0.0209
Onchocerca volvulus	Peroxidase homolog	0.0135	0.1339	1
Onchocerca volvulus		0.0071	0.0578	0.3566
Onchocerca volvulus		0.0071	0.0578	0.3566
Trypanosoma brucei	hypothetical protein, conserved	0.0071	0.0578	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0578	0.2077
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Plasmodium falciparum	lipid/sterol:H+ symporter	0.0036	0.0157	1
Brugia malayi	RNA, U transporter 1	0.0081	0.0691	0.1415
Echinococcus multilocularis	expressed conserved protein	0.0362	0.4062	0.4023
Leishmania major	hypothetical protein, conserved	0.0071	0.0578	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.0332	0.5211
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0356	0.0659
Onchocerca volvulus	Peroxidasin homolog	0.0135	0.1339	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0255	0.2784	0.3631
Toxoplasma gondii	patched family protein	0.0036	0.0157	0.1798
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0578	0.2077
Plasmodium vivax	patched family protein, putative	0.0036	0.0157	0.1798
Brugia malayi	Patched protein homolog 1	0.0036	0.0157	0.0209
Echinococcus granulosus	peroxidasin	0.0135	0.1339	0.1702
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Schistosoma mansoni	hypothetical protein	0.0049	0.0314	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.0332	0.0605
Loa Loa (eye worm)	animal heme peroxidase	0.0135	0.1339	0.2877
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0398	0.4494	1
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0578	0.116
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	patched family protein	0.0036	0.0157	0.0209
Schistosoma mansoni	hypothetical protein	0.0049	0.0314	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Onchocerca volvulus	Peroxidase homolog	0.0135	0.1339	1
Brugia malayi	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0356	0.0659
Brugia malayi	CHE-14 protein	0.0255	0.2784	0.6139
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0356	0.0659
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	animal heme peroxidase	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Brugia malayi	beta-lactamase family protein	0.0071	0.0578	0.116
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0578	0.0745
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0332	0.1193
Onchocerca volvulus		0.0135	0.1339	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	patched family protein	0.0036	0.0157	0.0209
Brugia malayi	Myosin head containing protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	beta-lactamase	0.0071	0.0578	0.116
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0578	0.116
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.0332	0.5744
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0578	0.2077
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0455	0.5179	0.5203
Echinococcus granulosus	Protein patched homolog 1	0.0255	0.2784	0.3631
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0071	0.0578	0.116
Toxoplasma gondii	patched family protein	0.0036	0.0157	0.1798
Trichomonas vaginalis	esterase, putative	0.0071	0.0578	0.2077
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0255	0.2784	0.6139
Echinococcus granulosus	Niemann Pick C1 protein	0.0398	0.4494	0.5915
Mycobacterium leprae	probable proteasome (alpha subunit) PrcA	0.0809	0.9421	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1339	0.2877
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0071	0.0578	0.116
Brugia malayi	MAP kinase sur-1	0.0051	0.0332	0.0605
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0578	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.0332	0.027
Toxoplasma gondii	ABC1 family protein	0.0071	0.0578	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0332	0.1193
Brugia malayi	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	animal heme peroxidase	0.0135	0.1339	0.2877
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0332	0.0388
Brugia malayi	Blistered cuticle protein 3	0.0135	0.1339	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0157	0.0209
Brugia malayi	Patched family protein	0.0036	0.0157	0.0209
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.0332	0.5744
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.0332	0.5211

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.007 uM	Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells	ChEMBL.	19410454
IC50 (binding)	= 0.008 uM	Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in dog enterocyte brush border membrane	ChEMBL.	19410454
IC50 (binding)	= 0.016 uM	Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rat enterocyte brush border membrane	ChEMBL.	19410454
IC50 (binding)	= 0.02 uM	Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in human enterocyte brush border membrane	ChEMBL.	19410454
IC50 (binding)	= 0.02 uM	Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rhesus monkey enterocyte brush border membrane	ChEMBL.	19410454

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: CHEMBL504066

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1002147