TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.543 | Formula: C26H31N3O3
H donors: 0 H acceptors: 2 LogP: 5.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCc1oc(c(n1)c1ccc(cc1)C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)OC
InChi: 1S/C26H31N3O3/c1-5-23-27-24(20-11-9-19(10-12-20)18(2)3)25(32-23)26(30)29-15-13-28(14-16-29)21-7-6-8-22(17-21)31-4/h6-12,17-18H,5,13-16H2,1-4H3
InChiKey: MLEHLLQINILMIG-UHFFFAOYSA-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
Trichomonas vaginalis	D-aminoacylase, putative	0.0029	0.0365	0.0599
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0082	0.0134
Onchocerca volvulus		0.0014	0.0082	0.2232
Trypanosoma cruzi	cruzipain precursor, putative	0.0052	0.0775	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0365	0.0599
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0082	0.0134
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Schistosoma mansoni	cathepsin F (C01 family)	0.0014	0.0082	0.0082
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	penicillin-binding protein, putative	0.0029	0.0365	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0082	0.0134
Leishmania major	cathepsin L-like protease	0.0052	0.0775	0.1153
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0082	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0365	0.0599
Brugia malayi	beta-lactamase	0.0029	0.0365	0.0599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Brugia malayi	beta-lactamase family protein	0.0029	0.0365	0.0599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0228	0.3947	0.6477
Onchocerca volvulus		0.0014	0.0082	0.2232
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0014	0.0082	0.0134
Mycobacterium ulcerans	esterase/lipase LipP	0.0029	0.0365	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0014	0.0082	0.0134
Loa Loa (eye worm)	cysteine protease	0.0014	0.0082	0.0134
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0082	0.0134
Leishmania major	N-myristoyl transferase, putative	0.0347	0.6093	1
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.0347	0.6093	1
Loa Loa (eye worm)	beta-lactamase	0.0029	0.0365	0.0599
Entamoeba histolytica	cysteine protease, putative	0.0014	0.0082	0.0134
Trichomonas vaginalis	esterase, putative	0.0029	0.0365	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0365	0.0599
Mycobacterium ulcerans	hypothetical protein	0.0029	0.0365	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0029	0.0365	0.0599
Leishmania major	cathepsin L-like protease	0.0052	0.0775	0.1153
Trichomonas vaginalis	D-aminoacylase, putative	0.0029	0.0365	0.0599
Onchocerca volvulus	Cathepsin L homolog	0.0014	0.0082	0.2232
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.0347	0.6093	0.6093
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Onchocerca volvulus		0.0029	0.0365	1
Echinococcus multilocularis	microtubule associated protein 2	0.0564	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Brugia malayi	N-myristoyltransferase 2	0.0347	0.6093	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0365	0.0599
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0365	0.0472
Toxoplasma gondii	ABC1 family protein	0.0029	0.0365	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0014	0.0082	0.0134
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0029	0.0365	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Echinococcus granulosus	cathepsin l1	0.0014	0.0082	0.0082
Onchocerca volvulus		0.0029	0.0365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0014	0.0082	0.0134
Loa Loa (eye worm)	fibroinase	0.0014	0.0082	0.0134
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0775	0.1153
Trichomonas vaginalis	penicillin-binding protein, putative	0.0029	0.0365	0.0599
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0347	0.6093	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0188	0.3223	1
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.0347	0.6093	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0.0365	0.0472
Brugia malayi	beta-lactamase family protein	0.0029	0.0365	0.0599
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Leishmania major	hypothetical protein, conserved	0.0029	0.0365	0.0472
Mycobacterium leprae	conserved hypothetical protein	0.0029	0.0365	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0014	0.0082	0.2232
Onchocerca volvulus		0.0014	0.0082	0.2232
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Giardia lamblia	CDC72	0.0347	0.6093	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0365	0.0599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Onchocerca volvulus		0.0029	0.0365	1
Loa Loa (eye worm)	ctsf protein	0.0014	0.0082	0.0134
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0029	0.0365	0.0365
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Echinococcus granulosus	beta LACTamase domain containing family member	0.0029	0.0365	0.0365
Mycobacterium leprae	Probable lipase LipE	0.0029	0.0365	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0082	0.0134
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0029	0.0365	0.0599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0775	0.1153
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Entamoeba histolytica	cysteine proteinase, putative	0.0014	0.0082	0.0134
Mycobacterium ulcerans	beta-lactamase	0.0029	0.0365	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0365	0.0599
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0082	0.0134
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.0347	0.6093	1
Mycobacterium ulcerans	lipase LipD	0.0029	0.0365	0.5
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0347	0.6093	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.0775	0.1153
Trypanosoma brucei	N-myristoyl transferase, putative	0.0347	0.6093	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0014	0.0082	0.0082
Leishmania major	cathepsin L-like protease	0.0052	0.0775	0.1153
Trypanosoma cruzi	major cysteine proteinase, putative	0.0041	0.0573	0.0818
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0029	0.0365	0.0599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Trypanosoma brucei	N-myristoyltransferase	0.0347	0.6093	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Onchocerca volvulus	Cathepsin L homolog	0.0014	0.0082	0.2232
Onchocerca volvulus		0.0014	0.0082	0.2232
Onchocerca volvulus		0.0014	0.0082	0.2232
Brugia malayi	Papain family cysteine protease containing protein	0.0014	0.0082	0.0134
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0048	0.0693	0.1017
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.0347	0.6093	0.6061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Loa Loa (eye worm)	N-myristoyltransferase 2	0.0347	0.6093	1
Schistosoma mansoni	N-myristoyltransferase	0.0347	0.6093	0.6093
Onchocerca volvulus		0.0014	0.0082	0.2232
Schistosoma mansoni	microtubule-associated protein tau	0.0564	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0014	0.0082	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0082	0.0134
Onchocerca volvulus		0.0014	0.0082	0.2232
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0029	0.0365	0.0286
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0347	0.6093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0029	0.0365	0.0365
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0082	0.0134
Schistosoma mansoni	cathepsin F (C01 family)	0.0014	0.0082	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.0775	0.0715
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0.0365	0.0472

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 886.5 nM	Cytotoxicity against human HL60 cells assessed as growth inhibition after 72 hrs by MTT assay	ChEMBL.	24160376

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24160376

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: CHEMBL3086381

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 1843738