TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.519 | Formula: C28H27NO3
H donors: 0 H acceptors: 1 LogP: 4.9 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=c1oc2cc(C)c(c(c2c(c1)c1ccccc1)C)c1ccc(cc1)CN1CCOCC1
InChi: 1S/C28H27NO3/c1-19-16-25-28(24(17-26(30)32-25)22-6-4-3-5-7-22)20(2)27(19)23-10-8-21(9-11-23)18-29-12-14-31-15-13-29/h3-11,16-17H,12-15,18H2,1-2H3
InChiKey: BCYLZRSBTBGTMC-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Onchocerca volvulus		0.0044	0.0079	0.0727
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0088	0.1146
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Schistosoma mansoni	cathepsin D (A01 family)	0.0645	0.2326	0.2326
Plasmodium falciparum	plasmepsin VII	0.0227	0.0765	0.1862
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0079	0.0655
Toxoplasma gondii	aspartyl protease ASP5	0.0895	0.326	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Loa Loa (eye worm)	ctsf protein	0.0044	0.0079	0.0456
Toxoplasma gondii	aspartyl protease ASP3	0.0227	0.0765	0.2157
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Plasmodium falciparum	cysteine repeat modular protein 1	0.0046	0.0088	0.0213
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Echinococcus multilocularis	cysteine protease	0.0044	0.0079	0.0655
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.0025	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Toxoplasma gondii	aspartyl protease ASP1	0.0345	0.1205	0.3539
Plasmodium vivax	plasmepsin V, putative	0.1122	0.4109	1
Toxoplasma gondii	kringle domain-containing protein	0.0046	0.0088	0.0028
Schistosoma mansoni	cathepsin D (A01 family)	0.0645	0.2326	0.2326
Plasmodium falciparum	plasmepsin VI	0.0345	0.1205	0.2932
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0079	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.0079	0.0192
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0345	0.1205	1
Onchocerca volvulus		0.0044	0.0079	0.0727
Onchocerca volvulus		0.0044	0.0079	0.0727
Plasmodium falciparum	plasmepsin III	0.0227	0.0765	0.1862
Brugia malayi	hypothetical protein	0.0227	0.0765	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.0079	0.0192
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0765	0.6273
Entamoeba histolytica	cysteine protease, putative	0.0044	0.0079	1
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0025	0.0328
Loa Loa (eye worm)	fibroinase	0.0044	0.0079	0.0456
Onchocerca volvulus		0.0227	0.0765	1
Plasmodium falciparum	plasmepsin II	0.0345	0.1205	0.2932
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Toxoplasma gondii	aspartyl protease	0.0227	0.0765	0.2157
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0345	0.1205	0.3539
Onchocerca volvulus		0.0227	0.0765	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Brugia malayi	aspartic protease BmAsp-2, identical	0.0227	0.0765	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0345	0.1205	1
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0025	0.0328
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Brugia malayi	aspartic protease BmAsp-1, identical	0.0227	0.0765	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Loa Loa (eye worm)	aspartyl protease 6	0.0227	0.0765	0.6273
Plasmodium falciparum	plasmepsin X	0.0227	0.0765	0.1862
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0227	0.0765	1
Echinococcus granulosus	cathepsin l1	0.0044	0.0079	0.0655
Echinococcus granulosus	tissue type plasminogen activator	0.0046	0.0088	0.0728
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0029	0.0025	0.2862
Plasmodium falciparum	plasmepsin V	0.1122	0.4109	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.0025	0.0025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0345	0.1205	0.1205
Loa Loa (eye worm)	TK/ROR protein kinase	0.0046	0.0088	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0088	0.0531
Onchocerca volvulus		0.0046	0.0088	0.0846
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0079	0.0456
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.0079	0.1031
Plasmodium vivax	aspartyl proteinase, putative	0.0227	0.0765	0.1862
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.0079	0.0727
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.8996
Onchocerca volvulus		0.0044	0.0079	0.0727
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Brugia malayi	hypothetical protein	0.0227	0.0765	1
Plasmodium vivax	aspartyl protease, putative	0.0227	0.0765	0.1862
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.0079	0.0456
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0079	0.0655
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.8996
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.0079	0.0655
Onchocerca volvulus		0.0044	0.0079	0.0727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0046	0.0088	0.0213
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.8996
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.1031
Plasmodium falciparum	plasmepsin IX	0.0227	0.0765	0.1862
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Plasmodium falciparum	plasmepsin IV	0.0345	0.1205	0.2932
Schistosoma mansoni	hypothetical protein	0.0046	0.0088	0.0088
Plasmodium vivax	vivapain-2	0.0044	0.0079	0.0192
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0345	0.1205	1
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0079	0.0727
Onchocerca volvulus		0.0044	0.0079	0.0727
Plasmodium vivax	aspartyl proteinase, putative	0.0345	0.1205	0.2932
Trypanosoma cruzi	hypothetical protein, conserved	0.0046	0.0088	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Plasmodium falciparum	plasmepsin VIII, putative	0.0227	0.0765	0.1862
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0765	0.6273
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0029	0.0025	0.0328
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Trypanosoma cruzi	cruzipain precursor, putative	0.0044	0.0079	0.8996
Plasmodium vivax	vivapain-2	0.0044	0.0079	0.0192
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Plasmodium vivax	aspartyl protease, putative	0.0227	0.0765	0.1862
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0655
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.0079	0.0456
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0025	0.0208
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0079	1
Loa Loa (eye worm)	hypothetical protein	0.0345	0.1205	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.0079	0.0192
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0025	0.0208
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Leishmania major	hypothetical protein, conserved	0.0046	0.0088	1
Echinococcus multilocularis	cysteine protease	0.0044	0.0079	0.0655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0079	0.0655
Brugia malayi	Pepsin A precursor	0.0227	0.0765	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.1031
Brugia malayi	cathepsin L-like precursor	0.0029	0.0025	0.0328
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Plasmodium vivax	aspartyl protease, putative	0.0227	0.0765	0.1862
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.8996
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0079	0.0079
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.1031
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0079	0.0655
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0227	0.0765	0.6273
Onchocerca volvulus		0.0044	0.0079	0.0727
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.1031
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0345	0.1205	1
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0079	0.0727
Plasmodium falciparum	plasmepsin I	0.0345	0.1205	0.2932
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0227	0.0765	0.2157
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Loa Loa (eye worm)	cysteine protease	0.0044	0.0079	0.0456
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.1031
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0227	0.0765	0.0765
Echinococcus multilocularis	tissue type plasminogen activator	0.0046	0.0088	0.0728
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0079	0.0655
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0079	0.0655
Plasmodium vivax	plasmepsin IV, putative	0.0345	0.1205	0.2932
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.1031
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0079	0.0079
Echinococcus granulosus	cathepsin l1	0.0029	0.0025	0.0208
Brugia malayi	Kringle domain containing protein	0.0046	0.0088	0.1146
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0655

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antimycobacterial activity against Mycobacterium tuberculosis expressing FadD32 E120G mutant at 125 uM after 7 days	ChEMBL.	24103299
IC90 (functional)	= 0.5 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 7 days	ChEMBL.	24103299
Stabilty (ADMET)	= 84.4 %	Metabolic stability of the compound in human plasma assessed as compound remaining at 1 uM after 5 hrs	ChEMBL.	24103299

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: CHEMBL2443178

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 1795312