TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.655 | Formula: C32H38N2O5
H donors: 0 H acceptors: 1 LogP: 4.81 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1c2C[C@H]3CN(C)[C@H](C(=O)N3[C@H](c2c(c(c1C)OC)OC)COCc1ccccc1)Cc1ccccc1
InChi: 1S/C32H38N2O5/c1-21-29(36-3)25-17-24-18-33(2)26(16-22-12-8-6-9-13-22)32(35)34(24)27(28(25)31(38-5)30(21)37-4)20-39-19-23-14-10-7-11-15-23/h6-15,24,26-27H,16-20H2,1-5H3/t24-,26-,27-/m0/s1
InChiKey: HWRWBMQNSHXVML-URORMMCBSA-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
Schistosoma mansoni	cathepsin F (C01 family)	0.0564	0.3616	0.4458
Toxoplasma gondii	cathepsin CPC1	0.0514	0.3144	0.8245
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0564	0.3616	0.4458
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0379	0.1857	0.2273
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1038	0.8111	1
Loa Loa (eye worm)	cathepsin B	0.0483	0.2844	0.3493
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0323	0.1327	0.1635
Brugia malayi	Papain family cysteine protease containing protein	0.0323	0.1327	0.1618
Loa Loa (eye worm)	hypothetical protein	0.1038	0.8111	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Brugia malayi	Cathepsin L-like precursor	0.0379	0.1857	0.2273
Trypanosoma cruzi	cysteine peptidase, putative	0.1237	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0323	0.1327	0.1312
Plasmodium vivax	vivapain-1	0.0323	0.1327	0.3639
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Brugia malayi	Cathepsin L-like precursor	0.0564	0.3616	0.4446
Leishmania major	cathepsin L-like protease	0.0564	0.3616	0.1078
Leishmania major	cysteine peptidase A (CPA)	0.0564	0.3616	0.1078
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Onchocerca volvulus		0.0564	0.3616	1
Loa Loa (eye worm)	ctsf protein	0.0564	0.3616	0.4446
Giardia lamblia	Cathepsin B precursor	0.0483	0.2844	0.8652
Echinococcus multilocularis	cathepsin L	0.0323	0.1327	0.1635
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Leishmania major	cathepsin L-like protease	0.0564	0.3616	0.1078
Echinococcus granulosus	cathepsin b	0.1038	0.8111	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Loa Loa (eye worm)	cysteine protease	0.0564	0.3616	0.4446
Onchocerca volvulus		0.0564	0.3616	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0514	0.3144	0.8245
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0564	0.3616	1
Giardia lamblia	Cathepsin B precursor	0.0483	0.2844	0.8652
Brugia malayi	Cathepsin L-like precursor	0.0564	0.3616	0.4446
Entamoeba histolytica	cysteine proteinase, putative	0.0379	0.1857	0.2316
Trypanosoma cruzi	cysteine peptidase, putative	0.0323	0.1327	0.1312
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0514	0.3144	0.8688
Echinococcus granulosus	cathepsin l1	0.0379	0.1857	0.2289
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1237	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0323	0.1327	0.1312
Entamoeba histolytica	cysteine protease, putative	0.0564	0.3616	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0514	0.3144	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0564	0.3616	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0323	0.1327	0.1312
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0514	0.3144	0.8245
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0564	0.3616	1
Onchocerca volvulus	Cathepsin F homolog	0.0564	0.3616	1
Onchocerca volvulus		0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Loa Loa (eye worm)	fibroinase	0.0564	0.3616	0.4446
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1038	0.8111	1
Echinococcus granulosus	cysteine protease	0.0323	0.1327	0.1635
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0564	0.3616	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0564	0.3616	0.4458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Plasmodium vivax	unspecified product	0.0323	0.1327	0.3639
Brugia malayi	cathepsin B-like cysteine proteinase	0.1038	0.8111	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0564	0.3616	0.4458
Giardia lamblia	Cathepsin B precursor	0.0483	0.2844	0.8652
Leishmania major	cathepsin L-like protease	0.1237	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	0.1857	0.2273
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Echinococcus granulosus	cathepsin L	0.0323	0.1327	0.1635
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0564	0.3616	0.4446
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0372	0.1787	0.201
Leishmania major	cathepsin L-like protease	0.1237	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1237	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0564	0.3616	0.4458
Schistosoma mansoni	cathepsin s	0.0185	0.0017	0.0021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0483	0.2844	0.2832
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1051	0.8241	0.8238
Leishmania major	cathepsin L-like protease	0.0564	0.3616	0.1078
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0564	0.3616	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0564	0.3616	0.4458
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0514	0.3144	0.8245
Trypanosoma cruzi	cysteine peptidase, putative	0.0564	0.3616	0.3605
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0564	0.3616	0.4446
Brugia malayi	Cathepsin L-like precursor	0.0564	0.3616	0.4446
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0379	0.1857	0.2316
Loa Loa (eye worm)	hypothetical protein	0.0379	0.1857	0.2273
Entamoeba histolytica	cysteine proteinase, putative	0.0564	0.3616	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0514	0.3144	0.3875
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0564	0.3616	0.4446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0379	0.1857	0.2316
Onchocerca volvulus		0.0564	0.3616	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1038	0.8111	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.081	0.5952	0.5945
Schistosoma mansoni	cathepsin F (C01 family)	0.0379	0.1857	0.2289
Toxoplasma gondii	cathepsin B	0.0483	0.2844	0.7134
Entamoeba histolytica	cysteine proteinase, putative	0.0564	0.3616	1
Brugia malayi	Cathepsin L-like precursor	0.0564	0.3616	0.4446
Onchocerca volvulus		0.0564	0.3616	1
Onchocerca volvulus		0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Toxoplasma gondii	cathepsin CPL	0.0564	0.3616	1
Loa Loa (eye worm)	hypothetical protein	0.0564	0.3616	0.4446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Loa Loa (eye worm)	hypothetical protein	0.0379	0.1857	0.2273
Brugia malayi	Cathepsin L-like precursor	0.0564	0.3616	0.4446
Echinococcus multilocularis	cysteine protease	0.0564	0.3616	0.4458
Plasmodium vivax	vivapain-2	0.0564	0.3616	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0564	0.3616	0.4458
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0564	0.3616	1
Brugia malayi	cathepsin L-like precursor	0.0379	0.1857	0.2273
Echinococcus multilocularis	cathepsin L cysteine protease	0.0564	0.3616	0.4458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0483	0.2844	0.663
Echinococcus multilocularis	cathepsin b	0.1038	0.8111	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0323	0.1327	0.1312
Onchocerca volvulus	Cathepsin L homolog	0.0564	0.3616	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0323	0.1327	0.1635
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0281	0.0924	0.2521
Leishmania major	cathepsin L-like protease	0.0564	0.3616	0.1078
Onchocerca volvulus		0.0564	0.3616	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0514	0.3144	0.8688
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Echinococcus granulosus	cathepsin l1	0.0564	0.3616	0.4458
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1038	0.8111	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0483	0.2844	0.3507
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Echinococcus granulosus	cathepsin b	0.1038	0.8111	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Brugia malayi	Cathepsin L-like precursor	0.0564	0.3616	0.4446
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0323	0.1327	0.1494
Trypanosoma cruzi	cruzipain precursor, putative	0.1237	1	1
Leishmania major	cathepsin L-like protease	0.0564	0.3616	0.1078
Plasmodium vivax	vivapain-3	0.0323	0.1327	0.3639
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0323	0.1327	0.1618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1237	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1038	0.8111	0.8108
Echinococcus multilocularis	cysteine protease	0.0564	0.3616	0.4458
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0323	0.1327	0.1635
Plasmodium vivax	vivapain-2	0.0564	0.3616	1
Echinococcus multilocularis	cathepsin b	0.1038	0.8111	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0564	0.3616	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0323	0.1327	0.1635
Brugia malayi	Cathepsin L-like precursor	0.0379	0.1857	0.2273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0564	0.3616	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0483	0.2844	0.175

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 1.22 10'-5M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	20709558
GI50 (functional)	= 1.3 10'-5M	Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay	ChEMBL.	20709558
GI50 (functional)	> 1.88 10'-5M	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	ChEMBL.	20709558
LC50 (functional)	> 1.62 10'-5M	Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay	ChEMBL.	20709558
LC50 (functional)	> 1.88 10'-5M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	20709558
LC50 (functional)	> 1.88 10'-5M	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	ChEMBL.	20709558
TGI (functional)	> 1.62 10'-5M	Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay	ChEMBL.	20709558
TGI (functional)	> 1.88 10'-5M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	20709558
TGI (functional)	> 1.88 10'-5M	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	ChEMBL.	20709558

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: CHEMBL1224436

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1172544