TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 562.655 | Formula: C35H34N2O5
H donors: 2 H acceptors: 1 LogP: 5.6 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN[C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C
InChi: 1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1
InChiKey: DOUULZLWVARYRD-SVBPBHIXSA-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
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0035	0.0177	0.0177
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0556	0.0556
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0478	1	1
Loa Loa (eye worm)	cysteine protease	0.0052	0.0556	0.0386
Onchocerca volvulus	Cathepsin L homolog	0.0052	0.0556	0.0386
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.0478	1	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0478	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.0431	0.8953	0.8953
Plasmodium vivax	vivapain-2	0.0052	0.0556	0.9367
Onchocerca volvulus		0.0052	0.0556	0.0386
Schistosoma mansoni	cathepsin F (C01 family)	0.0035	0.0177	0.0177
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0478	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0052	0.0556	0.0556
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.0431	0.8953	0.8953
Echinococcus granulosus	cathepsin l1	0.0035	0.0177	0.0177
Schistosoma mansoni	cathepsin F (C01 family)	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0052	0.0556	0.0386
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.0478	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Brugia malayi	Cathepsin L-like precursor	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Echinococcus granulosus	lysosomal protective protein	0.0478	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Echinococcus granulosus	divalent metal transporter DMT1B	0.0053	0.0593	0.0593
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0052	0.0556	0.9367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Onchocerca volvulus		0.0052	0.0556	0.0386
Brugia malayi	Cathepsin L-like precursor	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Trypanosoma cruzi	cruzipain precursor, putative	0.0052	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0593	0.0424
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Brugia malayi	Cathepsin L-like precursor	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Schistosoma mansoni	divalent metal transporter DMT1B	0.0053	0.0593	0.0593
Plasmodium falciparum	transporter, putative	0.0053	0.0593	1
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	0.0478	1	1
Onchocerca volvulus		0.0052	0.0556	0.0386
Brugia malayi	Cathepsin L-like precursor	0.0052	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0593	0.0424
Echinococcus granulosus	cathepsin l1	0.0052	0.0556	0.0556
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0478	1	1
Onchocerca volvulus		0.0052	0.0556	0.0386
Plasmodium vivax	metal transporter, putative	0.0053	0.0593	1
Entamoeba histolytica	cysteine proteinase, putative	0.0052	0.0556	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.0177	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0556	0.0556
Onchocerca volvulus		0.0052	0.0556	0.0386
Onchocerca volvulus		0.0052	0.0556	0.0386
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0052	0.0556	0.9367
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0478	1	1
Schistosoma mansoni	lysosomal protective protein precursor (cathepsin A) (carboxypeptidase	0.0047	0.0456	0.0456
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0052	0.0556	0.0556
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0556	0.0386
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0052	0.0556	0.0386
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.0478	1	1
Loa Loa (eye worm)	ctsf protein	0.0052	0.0556	0.0386
Mycobacterium leprae	DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP)	0.0033	0.0141	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Entamoeba histolytica	cysteine proteinase, putative	0.0035	0.0177	0.3182
Brugia malayi	NRAMP-like transporter K11G12.4	0.0053	0.0593	0.0593
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0478	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0052	0.0556	0.0556
Echinococcus multilocularis	cathepsin L cysteine protease	0.0052	0.0556	0.0556
Schistosoma mansoni	divalent metal transporter DMT1B	0.0053	0.0593	0.0593
Plasmodium vivax	vivapain-2	0.0052	0.0556	0.9367
Loa Loa (eye worm)	fibroinase	0.0052	0.0556	0.0386
Brugia malayi	Cathepsin L-like precursor	0.0035	0.0177	0.0177
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Echinococcus multilocularis	divalent metal transporter DMT1B	0.0053	0.0593	0.0593
Toxoplasma gondii	divalent metal transporter, putative	0.0053	0.0593	1
Brugia malayi	Cathepsin L-like precursor	0.0052	0.0556	0.0556
Mycobacterium ulcerans	manganese transport protein MntH	0.0053	0.0593	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Onchocerca volvulus	Cathepsin L homolog	0.0052	0.0556	0.0386
Echinococcus multilocularis	cathepsin L cysteine protease	0.0052	0.0556	0.0556
Mycobacterium tuberculosis	Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP)	0.0033	0.0141	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0478	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Echinococcus multilocularis	cysteine protease	0.0052	0.0556	0.0556
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0052	0.0556	0.9367
Brugia malayi	cathepsin L-like precursor	0.0035	0.0177	0.0177
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0052	0.0556	1
Brugia malayi	Cathepsin L-like precursor	0.0035	0.0177	0.0177
Onchocerca volvulus		0.0052	0.0556	0.0386
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0556	0.0556
Entamoeba histolytica	cysteine protease, putative	0.0052	0.0556	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0556	0.0556
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Echinococcus multilocularis	lysosomal protective protein	0.0478	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0052	0.0556	1
Onchocerca volvulus	Protein Malvolio homolog	0.0053	0.0593	0.0424
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.0177	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0052	0.0556	0.0556
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0052	0.0556	0.0556
Onchocerca volvulus	Cathepsin F homolog	0.0052	0.0556	0.0386
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Echinococcus multilocularis	cysteine protease	0.0052	0.0556	0.0556
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556
Brugia malayi	Papain family cysteine protease containing protein	0.0052	0.0556	0.0556
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0035	0.0177	0.0177
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0478	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0052	0.0556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0556	0.0556

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 3.8 ug ml-1	Cytotoxicity against human MRC5 cells by MTT assay	ChEMBL.	22418278
MIC (functional)	= 1.5 ug ml-1	Antimycobacterial activity against p-aminosalicylic acid-resistant Mycobacterium tuberculosis H37Rv ATCC 35821 after 16 to 24 hrs by alamar blue assay	ChEMBL.	22418278
MIC (functional)	= 3.1 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 16 to 24 hrs by alamar blue assay	ChEMBL.	22418278
MIC (functional)	= 3.1 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Ra after 16 to 24 hrs by alamar blue assay	ChEMBL.	22418278
MIC (functional)	= 6.2 ug ml-1	Antimycobacterial activity against pyrazinamide-resistant Mycobacterium tuberculosis H37Rv ATCC 35828 after 16 to 24 hrs by alamar blue assay	ChEMBL.	22418278
MIC (functional)	= 6.2 ug ml-1	Antimycobacterial activity against ethionamide-resistant Mycobacterium tuberculosis H37Rv ATCC 35830 after 16 to 24 hrs by alamar blue assay	ChEMBL.	22418278

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22418278

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: CHEMBL2017490

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 1630385