TDR Targets

Basic information

Technical information

TDR Targets ID: 328943
Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)- 3-methyl-2-(methylamino)butanoyl]amino]-3,3-d imethylbutanoyl]-methylamino]-2,5-dimethylhex -2-enoic acid
MW: 503.674 | Formula: C28H45N3O5
H donors: 3 H acceptors: 4 LogP: 2.55 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)C([C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)\C)C)NC)(C)C
InChi: 1S/C28H45N3O5/c1-17(2)21(16-18(3)26(34)35)31(10)25(33)23(27(4,5)6)30-24(32)22(29-9)28(7,8)19-12-14-20(36-11)15-13-19/h12-17,21-23,29H,1-11H3,(H,30,32)(H,34,35)/b18-16+/t21-,22-,23-/m1/s1
InChiKey: USUCTYFCBKXWCD-AEVAFVADSA-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

(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-(methylamino)-1-oxobutyl]amino]-3,3-dimethyl-1-oxobutyl]-methylamino]-2,5-dimethyl-2-hexenoic acid
(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-methylaminobutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-methylamino-butanoyl]amino]-3,3-dimethyl-butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-methylamino-1-oxobutyl]amino]-3,3-dimethyl-1-oxobutyl]-methylamino]-2,5-dimethylhex-2-enoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tubulin, beta 1 class VI	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma mansoni	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma brucei gambiense	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	ko:K07375 tubulin beta, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma brucei	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Giardia lamblia	Beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	ko:K07375 tubulin beta, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma mansoni	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Giardia lamblia	Beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma brucei	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta-1 chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania mexicana	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma brucei	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	beta-tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Trichomonas vaginalis	tubulin epsilon chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	tubulin beta 1 chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania infantum	beta-tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Toxoplasma gondii	beta-1 tubulin, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	tubulin beta 1 chain	Get druggable targets OG5_126611	All targets in OG5_126611
Trichomonas vaginalis	tubulin epsilon chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Toxoplasma gondii	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Neospora caninum	hypothetical protein	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	tubulin beta-2A chain	Get druggable targets OG5_126611	All targets in OG5_126611
Babesia bovis	tubulin beta chain	Get druggable targets OG5_126611	All targets in OG5_126611
Neospora caninum	hypothetical protein	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Brugia malayi	Tubulin beta-1 chain	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta-1 chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania infantum	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania mexicana	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	tubulin beta-1 chain	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta-7 chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	tubulin beta chain	Get druggable targets OG5_126611	All targets in OG5_126611
Cryptosporidium hominis	beta-catenin-like repeat protein	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Trichomonas vaginalis	tubulin gamma chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Toxoplasma gondii	beta-tubulin, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania braziliensis	beta-tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania infantum	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania braziliensis	beta-tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	BEN-1 protein	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania mexicana	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	tubulin beta 4A class IVa	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Entamoeba histolytica	tubulin family protein	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma mansoni	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Neospora caninum	hypothetical protein	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania infantum	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma brucei	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Trichomonas vaginalis	tubulin alpha chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Plasmodium vivax	tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma brucei gambiense	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Plasmodium yoelii	tubulin beta chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Trichomonas vaginalis	tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	BEN-1 protein	Get druggable targets OG5_126611	All targets in OG5_126611
Brugia malayi	beta-tubulin, identical	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	tubulin, beta 4A class IVa	Get druggable targets OG5_126611	All targets in OG5_126611
Trypanosoma cruzi	beta tubulin, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Plasmodium berghei	tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Loa Loa (eye worm)	tubulin beta-4 chain	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma mansoni	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania mexicana		Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus granulosus	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Entamoeba histolytica	tubulin family protein	Get druggable targets OG5_126611	All targets in OG5_126611
Trichomonas vaginalis	tubulin, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Cryptosporidium parvum	tubulin beta chain	Get druggable targets OG5_126611	All targets in OG5_126611
Giardia lamblia	Beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Plasmodium falciparum	tubulin beta chain	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania braziliensis	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania braziliensis	beta-tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma mansoni	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	Tubulin beta 2C chain	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma mansoni	tubulin subunit beta	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania major	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Echinococcus multilocularis	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Theileria parva	tubulin beta chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611
Leishmania mexicana	beta tubulin	Get druggable targets OG5_126611	All targets in OG5_126611
Schistosoma japonicum	Tubulin beta-4 chain, putative	Get druggable targets OG5_126611	All targets in OG5_126611

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	tubulin gamma chain	tubulin, beta 1 class VI	451 aa	438 aa	32.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.2413	0.4698	0.4698
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.4058	0.7942	0.7942
Plasmodium vivax	hypothetical protein, conserved	0.0329	0.059	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0329	0.059	0.059
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0051	0.0042	0.0042
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0329	0.059	0.059
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.5102	1	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.059	0.059
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1711	0.3315	0.3315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.4356	0.8529	0.8529
Plasmodium vivax	hypothetical protein	0.0329	0.059	1
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0329	0.059	0.059
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0051	0.0042	0.0042
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0329	0.059	0.059
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1711	0.3315	0.3315
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0329	0.059	0.059
Entamoeba histolytica	protein kinase rad3, putative	0.0965	0.1844	0.1844
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0329	0.059	0.0795
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0329	0.059	0.0795
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.4058	0.7942	0.7942
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2755	0.5373	0.5373
Loa Loa (eye worm)	hypothetical protein	0.0746	0.1412	0.1412
Leishmania major	hypothetical protein, conserved	0.0329	0.059	0.059
Echinococcus multilocularis	serine protein kinase ATM	0.0965	0.1844	0.1844
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0965	0.1844	0.1844
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0329	0.059	0.0795
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2755	0.5373	0.5373
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0329	0.059	0.059
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0329	0.059	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.5102	1	1
Schistosoma mansoni	hypothetical protein	0.0329	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.104	0.1991	0.1991
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3312	0.6471	0.6471
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.0329	0.059	0.059
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0329	0.059	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0051	0.0042	0.0042
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0072	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0028	0.0028
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0636	0.1195	0.1195
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1711	0.3315	0.3315
Schistosoma mansoni	voltage-gated potassium channel	0.0079	0.0097	0.0097
Echinococcus multilocularis		0.0329	0.059	0.059
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1369	0.264	0.264
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3018	0.5892	0.5892
Echinococcus multilocularis	fk506 binding protein	0.0051	0.0042	0.0042
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.5102	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0329	0.059	0.059
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1711	0.3315	0.3315
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0329	0.059	0.059
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0051	0.0042	0.0042
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0965	0.1844	0.1844
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.5102	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1711	0.3315	0.3315
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0051	0.0042	0.0042
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0072	0.0083	0.0083
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1711	0.3315	0.3315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3049	0.5952	0.5952
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1711	0.3315	0.3315
Echinococcus granulosus	serine protein kinase ATM	0.0965	0.1844	0.1844
Schistosoma mansoni	immunophilin	0.0044	0.0028	0.0028
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0329	0.059	0.059
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.5102	1	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.059	0.059
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0329	0.059	0.059
Loa Loa (eye worm)	FKBP5 protein	0.0051	0.0042	0.0042
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0051	0.0042	0.0042
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0329	0.059	0.059
Loa Loa (eye worm)	phosphatidylinositol 3	0.0329	0.059	0.059
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0072	0.0083	0.0083
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0329	0.059	0.059
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.5102	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.1075	0.2061	0.2777
Schistosoma mansoni	immunophilin	0.0051	0.0042	0.0042
Schistosoma mansoni	immunophilin	0.0051	0.0042	0.0042
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1711	0.3315	0.3315
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0329	0.059	0.059
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0329	0.059	0.059
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0746	0.1412	0.1412
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1711	0.3315	0.3315
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1711	0.3315	0.3315
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.5102	1	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0965	0.1844	0.1844
Trichomonas vaginalis	PIKK family atypical protein kinase	0.4058	0.7942	0.7942
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0051	0.0042	0.0042
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0329	0.059	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1711	0.3315	0.3315
Entamoeba histolytica	hypothetical protein	0.0329	0.059	0.059
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0965	0.1844	0.1844
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0965	0.1844	0.1844
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2755	0.5373	0.5373
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0329	0.059	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.5102	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0329	0.059	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0329	0.059	0.059
Leishmania major	peptidylprolyl isomerase-like protein	0.0051	0.0042	0.0042
Trichomonas vaginalis	immunophilin, putative	0.0051	0.0042	0.0042
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0965	0.1844	0.1844
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0329	0.059	0.059
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0044	0.0028	0.0028
Giardia lamblia	Hypothetical protein	0.0329	0.059	0.059
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0965	0.1844	0.1844
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0329	0.059	0.059
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0329	0.059	0.059
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0329	0.059	0.059
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0051	0.0042	0.0717
Trichomonas vaginalis	PIKK family atypical protein kinase	0.4058	0.7942	0.7942
Brugia malayi	FAT domain containing protein	0.0746	0.1412	0.1412
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3049	0.5952	0.5952
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0329	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.0636	0.1195	0.1195
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0329	0.059	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.4062	0.795	0.795
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0329	0.059	0.5
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0329	0.059	0.059
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0051	0.0042	0.0717
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0329	0.059	0.059
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3018	0.5892	0.5892
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0072	0.0083	0.0083
Giardia lamblia	Phosphatidylinositol 4-kinase	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2751	0.5364	0.5364
Trichomonas vaginalis	fk506-binding protein, putative	0.0051	0.0042	0.0042
Echinococcus multilocularis	Zinc finger, PHD finger	0.0329	0.059	0.059
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0329	0.059	0.059
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0329	0.059	0.059
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0329	0.059	0.059
Loa Loa (eye worm)	phosphatidylinositol 3	0.0329	0.059	0.059
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0329	0.059	1
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0051	0.0042	0.0042
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.5102	1	1
Giardia lamblia	GTOR	0.5102	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.5102	1	1
Leishmania major	fk506-binding protein 1-like protein	0.0051	0.0042	0.0042
Trichomonas vaginalis	conserved hypothetical protein	0.1075	0.2061	0.2061
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0746	0.1412	0.1412
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0329	0.059	0.059
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0329	0.059	0.059
Leishmania major	hypothetical protein, unknown function	0.0329	0.059	0.059
Onchocerca volvulus		0.0329	0.059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0965	0.1844	0.1844
Schistosoma mansoni	hypothetical protein	0.0746	0.1412	0.1412
Trypanosoma cruzi	target of rapamycin kinase 3	0.4062	0.795	0.795
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0051	0.0042	0.0042
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3422	0.6688	0.6688
Toxoplasma gondii	target of rapamycin (TOR), putative	0.3795	0.7422	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0329	0.059	0.059
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0067	0.0074	0.0074
Toxoplasma gondii	FATC domain-containing protein	0.0965	0.1844	0.2484
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0329	0.059	0.059
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Entamoeba histolytica	hypothetical protein	0.0329	0.059	0.059
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0329	0.059	0.059
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.5102	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0329	0.059	0.059
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1711	0.3315	0.3315
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0329	0.059	0.059
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0965	0.1844	0.1844
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3049	0.5952	0.5952
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2751	0.5364	0.5364
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0329	0.059	0.059
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0329	0.059	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0051	0.0042	0.0042
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0051	0.0042	0.0042
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0051	0.0042	0.0042
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.4062	0.795	0.795
Trichomonas vaginalis	PIKK family atypical protein kinase	0.5102	1	1
Loa Loa (eye worm)	hypothetical protein	0.1075	0.2061	0.2061
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Onchocerca volvulus		0.0329	0.059	0.5
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0965	0.1844	0.1844
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0636	0.1195	0.1195
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0044	0.0028	0.0028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0329	0.059	0.059
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0051	0.0042	0.0042
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0329	0.059	0.059
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0329	0.059	0.059
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0329	0.059	0.059
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.5102	1	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0329	0.059	0.0795
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0051	0.0042	0.0042
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.2119	0.4119	0.4119
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0329	0.059	0.059
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0329	0.059	0.059
Trichomonas vaginalis	conserved hypothetical protein	0.0746	0.1412	0.1412
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1711	0.3315	0.3315
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0965	0.1844	0.1844
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0051	0.0042	0.0042
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0051	0.0042	0.0042
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0329	0.059	0.059
Trichomonas vaginalis	conserved hypothetical protein	0.0636	0.1195	0.1195
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0051	0.0042	0.0042
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.5102	1	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1711	0.3315	0.3315
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0051	0.0042	0.0042
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0329	0.059	0.059
Leishmania major	phosphatidylinositol kinase, putative	0.0329	0.059	0.059
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0067	0.0074	0.0074
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0329	0.059	0.0795
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3795	0.7422	0.7422
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0965	0.1844	0.1844
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0329	0.059	0.059
Loa Loa (eye worm)	phosphatidylinositol 3	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0965	0.1844	0.1844
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0051	0.0042	0.5
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0051	0.0042	0.0042
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0329	0.059	0.059
Schistosoma mansoni	voltage-gated potassium channel	0.0079	0.0097	0.0097
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0329	0.059	0.059
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0051	0.0042	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Loa Loa (eye worm)	phosphatidylinositol 3	0.0329	0.059	0.059
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2751	0.5364	0.5364
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.5102	1	1
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0329	0.059	0.059
Entamoeba histolytica	hypothetical protein	0.0329	0.059	0.059
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0329	0.059	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2755	0.5373	0.5373
Trichomonas vaginalis	PIKK family atypical protein kinase	0.4058	0.7942	0.7942
Entamoeba histolytica	phosphatidylinositol 3-kinase 3, putative	0.0329	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0065	0.0065
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1711	0.3315	0.3315
Entamoeba histolytica	hypothetical protein	0.0329	0.059	0.059
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0329	0.059	0.059
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0329	0.059	0.059
Entamoeba histolytica	hypothetical protein	0.0965	0.1844	0.1844
Loa Loa (eye worm)	phosphatidylinositol 3	0.1711	0.3315	0.3315
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0965	0.1844	0.1844

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.1 nM	Inhibitory concentration against Lox melanoma cells	ChEMBL.	15341492
IC50 (functional)	= 1.1 nM	Inhibitory concentration against Lox melanoma cells	ChEMBL.	15341492
IC50 (functional)	= 1.4 nM	Concentration required to inhibit tumor cell growth in KB-3-1 cells	ChEMBL.	15341492
IC50 (functional)	= 4.1 nM	Concentration required to inhibit tumor cell growth in KB-8-5 cells	ChEMBL.	15341492
IC50 (functional)	= 4.1 nM	Concentration required to inhibit tumor cell growth in KB-8-5 cells	ChEMBL.	15341492
IC50 (functional)	= 6.9 nM	Inhibitory concentration of the compound against HCT-15 cells was evaluated	ChEMBL.	15341492
IC50 (functional)	= 6.9 nM	Inhibitory concentration of the compound against HCT-15 cells was evaluated	ChEMBL.	15341492
IC50 (functional)	= 7.3 nM	Inhibitory concentration of the compound against S1 cells was evaluated	ChEMBL.	15341492
IC50 (functional)	= 10 nM	Inhibitory concentration of the compound against NCI-H1299 cells was evaluated	ChEMBL.	15341492
IC50 (functional)	= 10 nM	Inhibitory concentration of the compound against NCI-H1299 cells was evaluated	ChEMBL.	15341492
IC50 (functional)	= 143 nM	Concentration required to inhibit tumor cell growth in KB-V1 cells	ChEMBL.	15341492
IC50 (functional)	= 143 nM	Concentration required to inhibit tumor cell growth in KB-V1 cells	ChEMBL.	15341492
Inhibition (functional)	= 91 %	Percent inhibition of tubulin polymerization at 0.3 uM concentration	ChEMBL.	15341492
Inhibition (functional)	= 91 %	Percent inhibition of tubulin polymerization at 0.3 uM concentration	ChEMBL.	15341492
Kd (binding)	= 0.7 uM	Binding affinity towards tubulin	ChEMBL.	15341492
Kd (binding)	= 0.7 uM	Binding affinity towards tubulin	ChEMBL.	15341492
MED (functional)	= 0.1 mg kg-1	Minimum effective dose was evaluated in lox melanoma human tumor graft model in athymic mice when administered intravenously	ChEMBL.	15341492
MTD (functional)	= 1.6 mg kg-1	Minimum tolerated dose was evaluated in lox melanoma human tumor graft model in athymic mice when administered intravenously	ChEMBL.	15341492

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15341492

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: CHEMBL188372
PubChem: 10323831

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 328943