TDR Targets

Basic information

Technical information

TDR Targets ID: 109662
Name: 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl -2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbo nyl]amino]-4,4-difluorobutanoyl]amino]ethyl]- 3,5-difluorobenzoic acid
MW: 621.62 | Formula: C31H35F4N3O6
H donors: 4 H acceptors: 6 LogP: 4.47 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: FC(C[C@@H](C(=O)NCCc1c(F)cc(cc1F)C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C1CCCC1)O)c1ccccc1)F
InChi: 1S/C31H35F4N3O6/c32-22-12-19(31(43)44)13-23(33)21(22)10-11-36-28(40)24(15-26(34)35)37-29(41)25-14-20(17-6-2-1-3-7-17)16-38(25)30(42)27(39)18-8-4-5-9-18/h1-3,6-7,12-13,18,20,24-27,39H,4-5,8-11,14-16H2,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25+,27+/m1/s1
InChiKey: ASTRIAJTPSIVRW-GIPULPQISA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxy-acetyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
4-[2-[[(2S)-2-[[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxy-1-oxoethyl]-4-phenyl-2-pyrrolidinyl]-oxomethyl]amino]-4,4-difluoro-1-oxobutyl]amino]ethyl]-3,5-difluorobenzoic acid
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxy-ethanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxy-acetyl]-4-phenyl-prolyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Hepatitis C virus genotype 1a (isolate 1) (HCV)	Hepatitis C virus polyprotein	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_130943	All targets in OG5_130943
Brugia malayi	Probable ATP-dependent helicase DHX35	Get druggable targets OG5_130943	All targets in OG5_130943
Loa Loa (eye worm)	DEAH box polypeptide 35	Get druggable targets OG5_130943	All targets in OG5_130943

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0897	0.1763
Echinococcus granulosus	sterol regulatory element binding protein	0.0296	0.1357	0.1357
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0325	0.1553	0.3677
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1572	1	1
Echinococcus multilocularis	protein patched	0.0296	0.1357	0.1357
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0132	0.0242	0.0476
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0719	0.4223	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0132	0.0242	0.5
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0719	0.4223	0.8297
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0132	0.0242	0.0242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0897	0.1763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.025	0.1045	0.2052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.0203	0.0398
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0325	0.1551	0.3046
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0402	0.2074	0.4074
Trichomonas vaginalis	conserved hypothetical protein	0.0104	0.0055	0.0109
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0725	0.4261	0.837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0897	0.1763
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0557	0.3126	0.3126
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.059	0.3345	0.6571
Echinococcus granulosus	Niemann Pick C1 protein	0.0296	0.1357	0.1357
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.2074	0.4074
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0719	0.4223	0.4223
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0847	0.509	1
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0132	0.0242	0.0476
Brugia malayi	CHE-14 protein	0.0296	0.1357	0.2666
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0325	0.1551	0.3046
Echinococcus multilocularis	Zinc finger, PHD finger	0.0132	0.0242	0.0242
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0132	0.0242	0.1708
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0325	0.1551	0.3046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0895	0.1759
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0719	0.4223	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0251	0.1051	0.2064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0151	0.0374	0.0735
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1572	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0151	0.0374	0.0374
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0132	0.0242	0.0242
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0325	0.1553	0.3292
Loa Loa (eye worm)	phosphatidylinositol 3	0.1404	0.8862	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0151	0.0374	0.0735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.1232	0.242
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.03	0.1381	0.1381
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0132	0.0242	0.0242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0325	0.1551	0.3046
Giardia lamblia	GTOR	0.0402	0.2074	0.9047
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0422	0.2206	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0251	0.1051	0.1186
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0847	0.509	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0151	0.0374	0.0735
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0337	0.1637	0.3216
Loa Loa (eye worm)	hypothetical protein	0.0296	0.1357	0.1531
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0719	0.4223	0.8297
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0151	0.0374	0.0735
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0402	0.2074	0.4601
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0151	0.0374	0.0331
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0151	0.0374	0.0735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Trichomonas vaginalis	PIKK family atypical protein kinase	0.027	0.1177	0.2312
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0402	0.2074	0.4074
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0151	0.0374	0.0886
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0402	0.2074	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0847	0.509	1
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0719	0.4223	0.8297
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0305	0.1419	1
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0132	0.0242	0.0476
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0104	0.0055	0.039
Loa Loa (eye worm)	hypothetical protein	0.0719	0.4223	0.4766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0325	0.1551	0.3046
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.03	0.1381	0.2713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0897	0.1763
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.03	0.1381	0.2713
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0151	0.0374	0.0735
Echinococcus multilocularis	sterol regulatory element binding protein	0.0296	0.1357	0.1357
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0557	0.3126	0.3126
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.03	0.1381	0.327
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0151	0.0374	0.0886
Loa Loa (eye worm)	hypothetical protein	0.0557	0.3126	0.3528
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0402	0.2074	0.4911
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0132	0.0242	0.0476
Echinococcus granulosus	Protein patched homolog 1	0.0296	0.1357	0.1357
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0847	0.509	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0337	0.1637	0.3216
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.059	0.3345	0.6571
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0895	0.1759
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.1029	0.2022
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0719	0.4223	0.4223
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.03	0.1381	0.2713
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0337	0.1637	0.5894
Echinococcus multilocularis	Niemann Pick C1 protein	0.0296	0.1357	0.1357
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0132	0.0242	0.0476
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0132	0.0242	0.0273
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0402	0.2074	0.2074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0151	0.0374	0.0735
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0719	0.4223	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0402	0.2074	0.2074
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0181	0.0579	0.137
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0132	0.0242	0.0242
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0296	0.1357	0.1357
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0203	0.0726	0.1719
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0132	0.0242	0.0574
Loa Loa (eye worm)	phosphatidylinositol 3	0.0402	0.2074	0.2341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.2074	0.4074
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0151	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.029	0.1315	0.1484
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0847	0.509	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0132	0.0242	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0296	0.1357	0.1531
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0132	0.0242	0.0476
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0347	0.17	0.334
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0151	0.0374	0.0331
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0132	0.0242	0.0476
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0719	0.4223	0.4223
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0132	0.0242	0.0242
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0402	0.2074	0.4074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0151	0.0374	0.0735
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0402	0.2074	0.4074
Echinococcus multilocularis	protein dispatched 1	0.0296	0.1357	0.1357
Trichomonas vaginalis	conserved hypothetical protein	0.0296	0.1357	0.2666
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0557	0.3126	0.6142
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0895	0.1759
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0151	0.0374	0.0374
Schistosoma mansoni	patched 1	0.0296	0.1357	0.1357
Entamoeba histolytica	hypothetical protein	0.0679	0.3952	0.7763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.1029	0.2022
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Trichomonas vaginalis	PIKK family atypical protein kinase	0.025	0.1045	0.2052
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0337	0.1637	0.3216
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0055	0.0062
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0799	0.476	0.9352
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0402	0.2074	0.4074
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0132	0.0242	0.0476
Trichomonas vaginalis	PIKK family atypical protein kinase	0.025	0.1045	0.2052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Trypanosoma cruzi	target of rapamycin kinase 3	0.0325	0.1553	0.305
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0132	0.0242	0.1708
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0389	0.1988	0.3905
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0402	0.2074	0.4911
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.1419	0.2787
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.03	0.1381	0.2713
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.03	0.1381	0.2713
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0847	0.509	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0847	0.509	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.03	0.1381	0.2713
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0402	0.2074	0.2074
Loa Loa (eye worm)	phosphatidylinositol 3	0.0151	0.0374	0.0422
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0679	0.3952	0.7763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.2074	0.4074
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.03	0.1381	0.2713

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13 uM	Inhibition of Hepatitis C virus NS3 protease in vitro.	ChEMBL.	15080998
IC50 (binding)	= 13 uM	Inhibition of Hepatitis C virus NS3 protease in vitro.	ChEMBL.	15080998

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

PubChem: 22211019

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 109662