TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 702.967 | Formula: C45H58N4O3
H donors: 1 H acceptors: 4 LogP: 10.26 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)n1nnc(c1)c1ccc(cc1)NC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C
InChi: 1S/C45H58N4O3/c1-28(2)33-19-24-45(40(51)46-30-11-9-29(10-12-30)35-27-49(48-47-35)31-13-15-32(52-8)16-14-31)26-25-43(6)34(39(33)45)17-18-37-42(5)22-21-38(50)41(3,4)36(42)20-23-44(37,43)7/h9-16,27,33-34,36-37,39H,1,17-26H2,2-8H3,(H,46,51)/t33-,34+,36-,37+,39+,42-,43+,44+,45-/m0/s1
InChiKey: NHPGQYDRPPBBOL-DNAJYARWSA-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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1262	0.1262
Brugia malayi	Cathepsin L-like precursor	0.0708	0.7005	0.7005
Echinococcus multilocularis	cathepsin b	0.0998	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0708	0.7005	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0708	0.7005	0.6572
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1262	0.1262
Toxoplasma gondii	cathepsin B	0.0413	0.3965	0.4706
Echinococcus granulosus	cathepsin L cysteine protease	0.0377	0.359	0.2664
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Onchocerca volvulus		0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0482	0.4677	0.5946
Onchocerca volvulus		0.0708	0.7005	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0482	0.4677	0.3907
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Brugia malayi	Cathepsin L-like precursor	0.0482	0.4677	0.4677
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1262	0.1262
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0152	0.1262	0.1262
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.359	0.4054
Entamoeba histolytica	cysteine proteinase 1, putative	0.0377	0.359	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0377	0.359	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0152	0.1262	0.1262
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0377	0.359	0.2664
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0225	0.2021	0.2021
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0152	0.1262	0.1262
Giardia lamblia	Cathepsin B precursor	0.0413	0.3965	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0708	0.7005	0.6572
Entamoeba histolytica	cysteine proteinase, putative	0.0482	0.4677	0.5946
Schistosoma mansoni	cathepsin F (C01 family)	0.0708	0.7005	0.6572
Onchocerca volvulus		0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Loa Loa (eye worm)	hypothetical protein	0.0482	0.4677	0.4677
Brugia malayi	Cathepsin L-like precursor	0.0225	0.2021	0.2021
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0998	1	1
Loa Loa (eye worm)	hypothetical protein	0.0225	0.2021	0.2021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0482	0.4677	0.4677
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Plasmodium vivax	unspecified product	0.0377	0.359	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0377	0.359	0.4054
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0708	0.7005	0.6572
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0152	0.1262	0.1262
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0377	0.359	0.2664
Loa Loa (eye worm)	hypothetical protein	0.0708	0.7005	0.7005
Loa Loa (eye worm)	hypothetical protein	0.0998	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0708	0.7005	0.6572
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Onchocerca volvulus		0.0708	0.7005	1
Giardia lamblia	Cathepsin B precursor	0.0413	0.3965	1
Echinococcus granulosus	cathepsin b	0.0998	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0377	0.359	0.2664
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0377	0.359	0.2664
Trypanosoma cruzi	cysteine peptidase, putative	0.0225	0.2021	0.0868
Echinococcus granulosus	cathepsin b	0.0998	1	1
Loa Loa (eye worm)	cathepsin B	0.0413	0.3965	0.3965
Trypanosoma cruzi	cysteine peptidase, putative	0.0708	0.7005	0.6572
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0708	0.7005	0.7005
Brugia malayi	Papain family cysteine protease containing protein	0.0152	0.1262	0.1262
Trypanosoma cruzi	cysteine peptidase, putative	0.0708	0.7005	0.6572
Echinococcus multilocularis	cathepsin L	0.0377	0.359	0.2664
Plasmodium vivax	vivapain-2	0.0708	0.7005	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0377	0.359	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0708	0.7005	0.7005
Loa Loa (eye worm)	hypothetical protein	0.0225	0.2021	0.2021
Brugia malayi	Cathepsin L-like precursor	0.0708	0.7005	0.7005
Echinococcus granulosus	cysteine protease	0.0377	0.359	0.2664
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0998	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0708	0.7005	1
Brugia malayi	cathepsin L-like precursor	0.0482	0.4677	0.4677
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0152	0.1262	0.1262
Echinococcus multilocularis	cathepsin L cysteine protease	0.0708	0.7005	0.6572
Brugia malayi	Cathepsin L-like precursor	0.0708	0.7005	0.7005
Loa Loa (eye worm)	fibroinase	0.0708	0.7005	0.7005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Loa Loa (eye worm)	hypothetical protein	0.0482	0.4677	0.4677
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0708	0.7005	1
Brugia malayi	cathepsin L precursor	0.0152	0.1262	0.1262
Loa Loa (eye worm)	ctsf protein	0.0708	0.7005	0.7005
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0225	0.2021	0.2021
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Onchocerca volvulus		0.0708	0.7005	1
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.359	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Entamoeba histolytica	cysteine proteinase, putative	0.0708	0.7005	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0708	0.7005	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0708	0.7005	0.6572
Brugia malayi	Papain family cysteine protease containing protein	0.0377	0.359	0.359
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Toxoplasma gondii	cathepsin CPL	0.0708	0.7005	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Brugia malayi	cathepsin L-like cysteine proteinase	0.0152	0.1262	0.1262
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Schistosoma mansoni	cathepsin s	0.0225	0.2021	0.0868
Plasmodium vivax	vivapain-2	0.0708	0.7005	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0413	0.3965	0.1097
Entamoeba histolytica	cysteine proteinase, putative	0.0708	0.7005	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0708	0.7005	1
Brugia malayi	Papain family cysteine protease containing protein	0.0152	0.1262	0.1262
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1262	0.1262
Echinococcus multilocularis	cathepsin b	0.0998	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0152	0.1262	0.1262
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1262	0.1262
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0998	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0708	0.7005	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Onchocerca volvulus		0.0708	0.7005	1
Trypanosoma cruzi	cysteine protease, putative	0.0377	0.359	0.2664
Schistosoma mansoni	cathepsin F (C01 family)	0.0482	0.4677	0.3907
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.359	0.4054
Brugia malayi	fibroinase precursor	0.0152	0.1262	0.1262
Entamoeba histolytica	cysteine protease, putative	0.0708	0.7005	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0708	0.7005	0.6572
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Onchocerca volvulus		0.0708	0.7005	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0152	0.1262	0.1262
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Echinococcus multilocularis	cysteine protease	0.0708	0.7005	0.6572
Brugia malayi	Papain family cysteine protease containing protein	0.0708	0.7005	0.7005
Loa Loa (eye worm)	hypothetical protein	0.0482	0.4677	0.4677
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0413	0.3965	0.4706
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.359	0.4054
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0708	0.7005	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0413	0.3965	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Onchocerca volvulus	Cathepsin L homolog	0.0708	0.7005	1
Plasmodium vivax	vivapain-1	0.0377	0.359	0.4054
Echinococcus multilocularis	cysteine protease	0.0708	0.7005	0.6572
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1262	0.1262
Giardia lamblia	Cathepsin B precursor	0.0413	0.3965	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Plasmodium vivax	unspecified product	0.0225	0.2021	0.132
Echinococcus granulosus	cathepsin l1	0.0708	0.7005	0.6572
Plasmodium vivax	vivapain-3	0.0377	0.359	0.4054
Onchocerca volvulus		0.0482	0.4677	0.5946
Trypanosoma cruzi	cysteine peptidase, putative	0.0377	0.359	0.2664
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0708	0.7005	0.6572
Echinococcus granulosus	cathepsin l1	0.0482	0.4677	0.3907
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.359	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0708	0.7005	0.7005
Brugia malayi	Papain family cysteine protease containing protein	0.0377	0.359	0.359
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0998	1	1
Leishmania major	cathepsin L-like protease	0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0482	0.4677	0.5946
Loa Loa (eye worm)	cysteine protease	0.0708	0.7005	0.7005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0377	0.359	0.2664
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0998	1	1
Brugia malayi	Cathepsin L-like precursor	0.0708	0.7005	0.7005
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0708	0.7005	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0413	0.3965	0.3093
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0225	0.2021	0.2021
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0708	0.7005	0.7005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Brugia malayi	Cathepsin L-like precursor	0.0482	0.4677	0.4677
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Entamoeba histolytica	cysteine proteinase 2	0.0377	0.359	0.4054
Echinococcus granulosus	cathepsin L	0.0377	0.359	0.2664
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0152	0.1262	0.1262
Loa Loa (eye worm)	hypothetical protein	0.0225	0.2021	0.2021
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0377	0.359	0.2664
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0708	0.7005	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0225	0.2021	0.0868
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0708	0.7005	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0708	0.7005	0.6572
Trypanosoma cruzi	cysteine peptidase, putative	0.0708	0.7005	0.6572

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 21 %	Antiinflammatory activity against histamine-induced mouse edema model assessed as antiinflammatory effect 20 mg/kg, po (untreated control = 0%)	ChEMBL.	21159508
Activity (functional)	= 22 %	Antiinflammatory activity against histamine-induced mouse edema model assessed as antiinflammatory effect 50 mg/kg, po (untreated control = 0%)	ChEMBL.	21159508
Activity (functional)	= 25.4 %	Antiinflammatory activity against histamine-induced mouse edema model assessed as inflammation index 50 mg/kg, po (untreated control = 32.6+/-3.1%)	ChEMBL.	21159508
Activity (functional)	= 25.6 %	Antiinflammatory activity against histamine-induced mouse edema model assessed as inflammation index 20 mg/kg, po (untreated control = 32.6+/-3.1%)	ChEMBL.	21159508
Activity (functional)	= 41 %	Antioxidant activity agains CCl4-induced hepatitis mouse model assessed as TBARS level in serum at 20 mg/kg, po (untreated control = 100%)	ChEMBL.	21159508
Activity (functional)	= 59 %	Antioxidant activity agains CCl4-induced hepatitis mouse model at 20 mg/kg, po (untreated control = 0%)	ChEMBL.	21159508
Inhibition (functional)	= 77.9 %	Antiinflammatory activity against histamine-induced mouse edema model assessed as edema size 50 mg/kg, po (untreated control = 100%)	ChEMBL.	21159508
Inhibition (functional)	= 78.5 %	Antiinflammatory activity against histamine-induced mouse edema model assessed as edema size 20 mg/kg, po (untreated control = 100%)	ChEMBL.	21159508

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: CHEMBL1644493

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1461487