TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.554 | Formula: C26H32N4O8
H donors: 4 H acceptors: 8 LogP: 2.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C1N[C@@H](Cc2cccnc2)[C@@H](O)[C@@H](C)C(=O)O[C@H](C(=O)O[C@@H]([C@@H]1NC(=O)c1ncccc1O)C)C(C)C
InChi: 1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22+/m1/s1
InChiKey: ZCNHOXIPSWXQHI-HUSDOTLYSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0078	0.0544	0.0611
Onchocerca volvulus		0.002	0.0019	0.0079
Onchocerca volvulus		0.0278	0.2366	1
Trypanosoma cruzi	cysteine peptidase, putative	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	CMGC family protein kinase	0.0433	0.3765	0.7183
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0386	0.3339	0.3339
Plasmodium vivax	SET domain protein, putative	0.0035	0.0158	0.2913
Onchocerca volvulus		0.002	0.0019	0.0079
Schistosoma mansoni	cathepsin F (C01 family)	0.002	0.0019	0.0019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0078	0.0544	0.1444
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0078	0.0544	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0199	0.1647	0.3142
Loa Loa (eye worm)	ctsf protein	0.002	0.0019	0.0021
Onchocerca volvulus		0.002	0.0019	0.0079
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0078	0.0544	0.1037
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0078	0.0544	0.1037
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.0461	0.088
Loa Loa (eye worm)	phosphatidylinositol 3	0.0182	0.1487	0.1672
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0158	0.0158
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0078	0.0544	0.1444
Trichomonas vaginalis	CMGC family protein kinase	0.0433	0.3765	0.7183
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0078	0.0544	0.1037
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0433	0.3765	0.7183
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.002	0.0019	0.0021
Trypanosoma cruzi	major cysteine proteinase, putative	0.0059	0.0375	0.0715
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0433	0.3765	0.7183
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Brugia malayi	Pre-SET motif family protein	0.0035	0.0158	0.0302
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.1113	0.1251
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.002	0.0019	0.0021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Brugia malayi	MH2 domain containing protein	0.014	0.1113	0.2123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0287	0.2447	0.6499
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Toxoplasma gondii	cathepsin CPL	0.002	0.0019	0.0049
Brugia malayi	Pre-SET motif family protein	0.0245	0.2059	0.3928
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0078	0.0544	0.1444
Onchocerca volvulus		0.002	0.0019	0.0079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Brugia malayi	Papain family cysteine protease containing protein	0.002	0.0019	0.0035
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0578	0.5082	0.9695
Brugia malayi	Cathepsin L-like precursor	0.002	0.0019	0.0035
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0596	0.5242	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0433	0.3765	0.7183
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0078	0.0544	0.1444
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0018	0.000000013333	0.000000013333
Entamoeba histolytica	cysteine protease, putative	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Plasmodium vivax	vivapain-2	0.002	0.0019	0.0342
Entamoeba histolytica	cysteine proteinase, putative	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	CMGC family protein kinase	0.0433	0.3765	0.7183
Leishmania major	cathepsin L-like protease	0.0075	0.052	0.1382
Onchocerca volvulus	Cathepsin F homolog	0.002	0.0019	0.0079
Plasmodium falciparum	cysteine proteinase falcipain 3	0.002	0.0019	0.0342
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0078	0.0544	0.1037
Loa Loa (eye worm)	cysteine protease	0.002	0.0019	0.0021
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0199	0.1647	0.4374
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.002	0.0019	0.0019
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0158	0.0158
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0158	0.0158
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Leishmania major	cathepsin L-like protease	0.002	0.0019	0.0049
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0386	0.3339	0.6369
Trichomonas vaginalis	CMGC family protein kinase	0.0433	0.3765	0.7183
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0078	0.0544	0.1444
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0474	0.4139	0.7895
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0596	0.5242	1
Echinococcus multilocularis	cysteine protease	0.002	0.0019	0.0019
Schistosoma mansoni	cathepsin F (C01 family)	0.002	0.0019	0.0019
Leishmania major	cathepsin L-like protease	0.0075	0.052	0.1382
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0158	0.0158
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0158	0.0158
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0409	0.355	0.6773
Loa Loa (eye worm)	hypothetical protein	0.002	0.0019	0.0021
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.052	0.0993
Trypanosoma brucei	protein kinase, putative	0.0433	0.3765	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.002	0.0019	0.0035
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0158	0.0158
Echinococcus granulosus	cathepsin l cysteine peptidase	0.002	0.0019	0.0019
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0409	0.355	0.6773
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0078	0.0544	0.1037
Loa Loa (eye worm)	fibroinase	0.002	0.0019	0.0021
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0199	0.1647	0.3142
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0386	0.3339	0.3339
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.002	0.0019	0.0342
Echinococcus multilocularis	cysteine protease	0.002	0.0019	0.0019
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0433	0.3765	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0999	0.8897	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Brugia malayi	Cathepsin L-like precursor	0.002	0.0019	0.0035
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0199	0.1647	0.3142
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0596	0.5242	1
Echinococcus multilocularis	Zinc finger, PHD finger	0.0078	0.0544	0.0544
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0078	0.0544	0.0544
Brugia malayi	Cathepsin L-like precursor	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0199	0.1647	0.1647
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Brugia malayi	Cathepsin L-like precursor	0.002	0.0019	0.0035
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0078	0.0544	0.0544
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0158	0.0421
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.052	0.0993
Echinococcus multilocularis	cathepsin L cysteine protease	0.002	0.0019	0.0019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Echinococcus granulosus	mitogen activated protein kinase 3	0.0433	0.3765	0.3765
Leishmania major	cathepsin L-like protease	0.0075	0.052	0.1382
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0433	0.3765	1
Onchocerca volvulus	Cathepsin L homolog	0.002	0.0019	0.0079
Brugia malayi	MAP kinase sur-1	0.0433	0.3765	0.7183
Leishmania major	cathepsin L-like protease	0.002	0.0019	0.0049
Leishmania major	cysteine peptidase A (CPA)	0.002	0.0019	0.0049
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0078	0.0544	0.0544
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0596	0.5242	1
Echinococcus granulosus	cathepsin l1	0.002	0.0019	0.0019
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0078	0.0544	0.1037
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0078	0.0544	0.0544
Echinococcus multilocularis	cathepsin L cysteine protease	0.002	0.0019	0.0019
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0199	0.1647	0.3142
Onchocerca volvulus		0.002	0.0019	0.0079
Leishmania major	cathepsin L-like protease	0.002	0.0019	0.0049
Echinococcus multilocularis	mitogen activated protein kinase	0.0433	0.3765	0.3765
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0433	0.3765	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0596	0.5242	1
Onchocerca volvulus		0.002	0.0019	0.0079
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0433	0.3765	1
Entamoeba histolytica	hypothetical protein	0.0474	0.4139	0.7895
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Echinococcus granulosus	cathepsin L cysteine proteinase	0.002	0.0019	0.0019
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.002	0.0019	0.0019
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0147	0.0147
Schistosoma mansoni	serine/threonine protein kinase	0.0433	0.3765	0.3765
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0199	0.1647	0.3142
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.052	0.0993
Trichomonas vaginalis	set domain proteins, putative	0.0278	0.2366	0.4513
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0199	0.1647	0.3142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0139	0.1103	0.293
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0264	0.2236	0.4265
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0078	0.0544	0.0544
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0078	0.0544	0.1037
Onchocerca volvulus		0.002	0.0019	0.0079
Leishmania major	cathepsin L-like protease	0.002	0.0019	0.0049
Brugia malayi	Cathepsin L-like precursor	0.002	0.0019	0.0035
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0433	0.3765	0.7183
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0078	0.0544	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0158	0.0178
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0158	0.0158
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0182	0.1487	0.2837
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0525	0.4598	0.8772
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.002	0.0019	0.0342
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Giardia lamblia	Kinase, CMGC MAPK	0.0433	0.3765	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0199	0.1647	0.3142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0019	0.0035
Entamoeba histolytica	cysteine proteinase, putative	0.002	0.0019	0.0035
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.052	0.1382
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0245	0.2059	0.2315
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0433	0.3765	0.3765
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0596	0.5242	1
Loa Loa (eye worm)	hypothetical protein	0.0386	0.3339	0.3753
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0433	0.3765	0.4232
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0078	0.0544	0.1037
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0019	0.0035
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.1113	0.1251
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0596	0.5242	1
Echinococcus granulosus	mitogen activated protein kinase	0.0433	0.3765	0.3765
Brugia malayi	Cathepsin L-like precursor	0.002	0.0019	0.0035
Plasmodium vivax	vivapain-2	0.002	0.0019	0.0342
Leishmania major	cathepsin L-like protease	0.002	0.0019	0.0049
Onchocerca volvulus	Cathepsin L homolog	0.002	0.0019	0.0079
Loa Loa (eye worm)	hypothetical protein	0.021	0.1743	0.1959
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.052	0.0993
Onchocerca volvulus		0.0035	0.0158	0.0669

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 12.5 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 7 days by resazurin method	ChEMBL.	24900646
Ratio (functional)	= 32	Ratio of compound MIC to pyridomycin MIC for Mycobacterium tuberculosis H37Rv by resazurin method	ChEMBL.	24900646

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: CHEMBL2323584

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1726404