TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.522 | Formula: C27H27N3O2
H donors: 2 H acceptors: 3 LogP: 6.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)NNC(=O)c1ccccc1
InChi: 1S/C27H27N3O2/c31-25(20-6-2-1-3-7-20)29-30-26(32)24-13-22(21-8-4-5-9-23(21)28-24)27-14-17-10-18(15-27)12-19(11-17)16-27/h1-9,13,17-19H,10-12,14-16H2,(H,29,31)(H,30,32)
InChiKey: IFCPDLMETNMGNG-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
Schistosoma mansoni	cathepsin F (C01 family)	0.0041	0.0243	0.0244
Entamoeba histolytica	cysteine proteinase, putative	0.0041	0.0243	0.5
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0444	1	1
Echinococcus multilocularis	cysteine protease	0.0041	0.0243	0.0244
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0127	0.2314	0.2318
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Brugia malayi	Trypsin family protein	0.0127	0.2314	0.2318
Brugia malayi	Trypsin family protein	0.0226	0.4718	0.4726
Brugia malayi	hypothetical protein	0.0104	0.1773	0.1776
Entamoeba histolytica	cysteine proteinase, putative	0.0041	0.0243	0.5
Onchocerca volvulus		0.0127	0.2314	0.4904
Echinococcus multilocularis	enteropeptidase	0.0127	0.2314	0.2318
Loa Loa (eye worm)	fibroinase	0.0041	0.0243	0.0244
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0041	0.0243	0.0244
Echinococcus granulosus	enteropeptidase	0.0127	0.2314	0.2318
Onchocerca volvulus		0.0041	0.0243	0.0515
Brugia malayi	Papain family cysteine protease containing protein	0.0041	0.0243	0.0244
Onchocerca volvulus		0.0041	0.0243	0.0515
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Onchocerca volvulus		0.0127	0.2314	0.4904
Loa Loa (eye worm)	cysteine protease	0.0041	0.0243	0.0244
Onchocerca volvulus		0.0127	0.2314	0.4904
Loa Loa (eye worm)	ctsf protein	0.0041	0.0243	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0243	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0226	0.4718	0.4726
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Brugia malayi	Trypsin-like protease protein 5	0.0127	0.2314	0.2318
Echinococcus multilocularis	transmembrane protease serine 3	0.0127	0.2314	0.2318
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0443	0.9983	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0041	0.0243	0.0244
Onchocerca volvulus		0.0041	0.0243	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2314	0.2318
Echinococcus multilocularis	cysteine protease	0.0041	0.0243	0.0244
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0243	0.0244
Onchocerca volvulus	Cathepsin F homolog	0.0041	0.0243	0.0515
Onchocerca volvulus		0.0127	0.2314	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2314	0.2318
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0444	1	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0443	0.9983	1
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0243	0.0244
Schistosoma mansoni	hypothetical protein	0.0127	0.2314	0.2318
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0127	0.2314	0.2318
Loa Loa (eye worm)	trypsin family protein	0.0127	0.2314	0.2318
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0041	0.0243	0.0244
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0243	0.0244
Echinococcus multilocularis	thymidylate synthase	0.0219	0.4557	0.4565
Brugia malayi	Trypsin family protein	0.0127	0.2314	0.2318
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2314	0.2318
Onchocerca volvulus		0.0041	0.0243	0.0515
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0041	0.0243	0.0244
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.2314	0.2318
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0243	0.0244
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0127	0.2314	0.2318
Entamoeba histolytica	cysteine protease, putative	0.0041	0.0243	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Echinococcus granulosus	Mastin	0.0127	0.2314	0.2318
Brugia malayi	Dihydrofolate reductase	0.0443	0.9983	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0444	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	cathepsin F (C01 family)	0.0041	0.0243	0.0244
Echinococcus multilocularis	glycoprotein Antigen 5	0.0127	0.2314	0.2318
Onchocerca volvulus		0.0041	0.0243	0.0515
Mycobacterium ulcerans	thymidylate synthase	0.0219	0.4557	0.2925
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0226	0.4718	0.4726
Echinococcus granulosus	dihydrofolate reductase	0.0443	0.9983	1
Onchocerca volvulus		0.0041	0.0243	0.0515
Onchocerca volvulus		0.0099	0.1651	0.3498
Schistosoma mansoni	hypothetical protein	0.0127	0.2314	0.2318
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0127	0.2314	0.2318
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.2314	0.2318
Echinococcus multilocularis	Mastin	0.0127	0.2314	0.2318
Echinococcus multilocularis	cathepsin L cysteine protease	0.0041	0.0243	0.0244
Onchocerca volvulus		0.0219	0.4557	0.9659
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0243	0.0244
Brugia malayi	dihydrofolate reductase family protein	0.0443	0.9983	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0127	0.2314	0.2318
Echinococcus granulosus	glycoprotein Antigen 5	0.0127	0.2314	0.2318
Loa Loa (eye worm)	hypothetical protein	0.0226	0.4718	0.4726
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0444	1	1
Echinococcus granulosus	thymidylate synthase	0.0219	0.4557	0.4565
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0104	0.1773	0.1568
Loa Loa (eye worm)	thymidylate synthase	0.0219	0.4557	0.4565
Onchocerca volvulus		0.0226	0.4718	1
Trichomonas vaginalis	conserved hypothetical protein	0.0104	0.1773	1
Onchocerca volvulus		0.0127	0.2314	0.4904
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0243	0.0244
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0041	0.0243	0.0244
Brugia malayi	Trypsin family protein	0.0127	0.2314	0.2318
Onchocerca volvulus	Cathepsin L homolog	0.0041	0.0243	0.0515
Onchocerca volvulus	Cathepsin L homolog	0.0041	0.0243	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2314	0.2318
Chlamydia trachomatis	dihydrofolate reductase	0.0443	0.9983	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0041	0.0243	0.0244
Brugia malayi	hypothetical protein	0.0127	0.2314	0.2318
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0444	1	1
Loa Loa (eye worm)	dihydrofolate reductase	0.0443	0.9983	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.2314	0.2318
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2314	0.2318
Schistosoma mansoni	dihydrofolate reductase	0.0443	0.9983	1
Onchocerca volvulus		0.0041	0.0243	0.0515
Echinococcus granulosus	cathepsin l1	0.0041	0.0243	0.0244
Schistosoma mansoni	cercarial elastase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.2314	0.2318
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0219	0.4557	0.4565
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0219	0.4557	0.3391
Echinococcus multilocularis	dihydrofolate reductase	0.0443	0.9983	1
Brugia malayi	thymidylate synthase	0.0219	0.4557	0.4565
Echinococcus granulosus	transmembrane protease serine 3	0.0127	0.2314	0.2318
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0443	0.9983	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0041	0.0243	0.0244
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0226	0.4718	0.4726

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.97	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809
Inhibition (functional)	= 12 %	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain at 6.25 ug/ml by microplate alamar blue assay	ChEMBL.	25089809
MIC=>90 (functional)	= 6.25 ug ml-1	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809

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: CHEMBL3330935

Bibliographic References

No literature references available for this target.

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Detailed information for compound 928767