TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.451 | Formula: C23H25NO
H donors: 0 H acceptors: 0 LogP: 6.27 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1cc(/C=C\c2ccc3c(c2)cccc3)ccc1OC)CC
InChi: 1S/C23H25NO/c1-4-24(5-2)22-17-19(13-15-23(22)25-3)11-10-18-12-14-20-8-6-7-9-21(20)16-18/h6-17H,4-5H2,1-3H3/b11-10-
InChiKey: DQERTKIZFFLPRL-KHPPLWFESA-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
Trypanosoma cruzi	hypothetical protein, conserved	0.0051	0.0077	0.0158
Trypanosoma brucei	SLACS reverse transcriptase, putative	0.0051	0.0077	0.004
Echinococcus granulosus	inositol monophosphatase 1	0.0043	0.0042	0.0166
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Echinococcus granulosus	KRAB A domain containing protein	0.0051	0.0077	0.0302
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0037	0.0333
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0051	0.0077	0.0071
Onchocerca volvulus		0.0042	0.0037	0.0124
Echinococcus multilocularis	inositol monophosphatase 1	0.0043	0.0042	0.0143
Leishmania major	ribonuclease H1, putative	0.06	0.2555	1
Brugia malayi	hypothetical protein	0.0051	0.0077	0.0279
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0037	0.0333
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.006	0.0118	0.0321
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Echinococcus multilocularis	muscleblind protein	0.0176	0.0642	0.2494
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0042	0.002
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0051	0.0077	0.0302
Brugia malayi	reverse transcriptase	0.0051	0.0077	0.0279
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0051	0.0077	0.0302
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0006	0.0023
Echinococcus granulosus	mitogen activated protein kinase 3	0.006	0.0118	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0642	0.6705
Echinococcus granulosus	ribonuclease H1	0.06	0.2555	1
Trypanosoma brucei	protein kinase, putative	0.006	0.0118	0.0081
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0055	0.0097	0.0358
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0126	0.0417	0.3798
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.06	0.2555	1
Giardia lamblia	Kinase, CMGC MAPK	0.006	0.0118	0.0166
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.006	0.0118	0.044
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0042	0.0037
Mycobacterium tuberculosis	Possible maturase	0.0051	0.0077	0.053
Treponema pallidum	ribonuclease H (rnhA)	0.06	0.2555	0.5
Brugia malayi	glutathione reductase	0.0055	0.0097	0.0358
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0051	0.0077	0.0279
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0245	0.0954	1
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0042	0.002
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Onchocerca volvulus		0.0051	0.0077	0.0279
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0037	0.0146
Echinococcus multilocularis	ribonuclease H1	0.06	0.2555	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Trichomonas vaginalis	reverse transcriptase [C. elegans], putative	0.0051	0.0077	0.0158
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.014	0.0481	0.4409
Onchocerca volvulus	Ribonuclease H1 homolog	0.06	0.2555	1
Brugia malayi	hypothetical protein	0.0051	0.0077	0.0279
Brugia malayi	hypothetical protein	0.0051	0.0077	0.0279
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.006	0.0118	0.0321
Trichomonas vaginalis	set domain proteins, putative	0.0279	0.1107	0.4249
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0037	0.0149
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0037	0.0339
Brugia malayi	MAP kinase sur-1	0.006	0.0118	0.044
Trichomonas vaginalis	inositol monophosphatase, putative	0.0043	0.0042	0.002
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.006	0.0118	0.0321
Onchocerca volvulus		0.0042	0.0037	0.0124
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.006	0.0118	0.0321
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.006	0.0118	0.0321
Toxoplasma gondii	ABC1 family protein	0.0042	0.0037	0.0124
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Plasmodium falciparum	glutathione reductase	0.0055	0.0097	0.5
Schistosoma mansoni	phosphoglucomutase	0.06	0.2555	0.255
Schistosoma mansoni	protein kinase	0.0051	0.0077	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0037	0.0333
Mycobacterium tuberculosis	Probable reductase	0.0126	0.0417	0.3798
Brugia malayi	Zinc knuckle family protein	0.0051	0.0077	0.0279
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0037	0.0032
Brugia malayi	Zinc knuckle family protein	0.0051	0.0077	0.0279
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0043	0.0042	0.0143
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0037	0.3461
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Echinococcus multilocularis	mitogen activated protein kinase 3	0.006	0.0118	0.044
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0126	0.0417	0.8614
Trypanosoma brucei	trypanothione reductase	0.0055	0.0097	0.006
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0126	0.0417	0.3798
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0037	0.0339
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Brugia malayi	RNase H family protein	0.06	0.2555	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0037	0.0124
Trichomonas vaginalis	reverse transcriptases, putative	0.0051	0.0077	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0037	0.0333
Trypanosoma cruzi	ribonuclease H1, putative	0.06	0.2555	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0037	0.0333
Trypanosoma brucei	Endonuclease-reverse transcriptase/Reverse transcriptase (RNA-dependent DNA polymerase), putative	0.0051	0.0077	0.004
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0051	0.0077	0.0302
Toxoplasma gondii	thioredoxin reductase	0.0055	0.0097	0.0358
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0118	0.0321
Trypanosoma cruzi	ribonuclease H1, putative	0.06	0.2555	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0043	0.0042	0.5
Trypanosoma brucei	ingi protein (ORF1)	0.0651	0.2784	0.2757
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Onchocerca volvulus		0.0279	0.1107	0.432
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0042	0.002
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Schistosoma mansoni	hypothetical protein	0.0051	0.0077	0.0071
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0037	0.0149
Brugia malayi	reverse transcriptase	0.0051	0.0077	0.0279
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0037	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0037	0.0333
Plasmodium vivax	glutathione reductase, putative	0.0055	0.0097	1
Brugia malayi	RNase H family protein	0.06	0.2555	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.006	0.0118	0.0321
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0118	0.0321
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0037	0.0333
Echinococcus multilocularis	RNA directed DNA polymerase	0.0051	0.0077	0.0279
Brugia malayi	beta-lactamase	0.0042	0.0037	0.0124
Brugia malayi	RNase H family protein	0.06	0.2555	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0037	0.0149
Trypanosoma brucei	ribonuclease H1	0.06	0.2555	0.2527
Brugia malayi	Pre-SET motif family protein	0.0245	0.0954	0.372
Schistosoma mansoni	hypothetical protein	0.0051	0.0077	0.0071
Loa Loa (eye worm)	inositol-1	0.0043	0.0042	0.0385
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Giardia lamblia	Ribonuclease H	0.06	0.2555	1
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0118	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0642	0.6705
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.006	0.0118	0.1184
Onchocerca volvulus		0.0042	0.0037	0.0124
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.006	0.0118	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0037	0.0333
Echinococcus granulosus	thioredoxin glutathione reductase	0.0055	0.0097	0.038
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0118	0.0321
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Leishmania major	trypanothione reductase	0.0055	0.0097	0.0237
Loa Loa (eye worm)	glutathione reductase	0.0055	0.0097	0.0962
Trypanosoma brucei	RNA helicase, putative	0.2249	1	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0269	0.1063	1
Onchocerca volvulus		0.0051	0.0077	0.0279
Mycobacterium tuberculosis	Probable dehydrogenase	0.0126	0.0417	0.3798
Echinococcus granulosus	muscleblind protein	0.0176	0.0642	0.2512
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0055	0.0097	0.0722
Brugia malayi	beta-lactamase family protein	0.0042	0.0037	0.0124
Brugia malayi	reverse transcriptase	0.0051	0.0077	0.0279
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0042	0.002
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0037	0.0149
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0037	0.0149
Brugia malayi	Inositol-1	0.0043	0.0042	0.0143
Trypanosoma cruzi	trypanothione reductase, putative	0.0055	0.0097	0.0237
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0126	0.0417	0.3798
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.014	0.0481	0.4409
Plasmodium falciparum	thioredoxin reductase	0.0055	0.0097	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0079	0.0074
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0037	0.0124
Plasmodium vivax	thioredoxin reductase, putative	0.0055	0.0097	1
Trypanosoma brucei	hypothetical protein, conserved	0.0651	0.2784	0.2757
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0051	0.0077	0.0279
Echinococcus granulosus	RNA directed DNA polymerase	0.0051	0.0077	0.0302
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0037	0.0124
Trypanosoma brucei	unspecified product	0.0651	0.2784	0.2757
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0051	0.0077	0.0279
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0118	0.0321
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0043	0.0042	1
Schistosoma mansoni	phosphoglucomutase	0.06	0.2555	0.255
Trypanosoma brucei	ingi protein (ORF1)	0.0651	0.2784	0.2757
Echinococcus multilocularis	mitogen activated protein kinase	0.006	0.0118	0.044
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0037	0.0149
Trichomonas vaginalis	reverse transcriptases, putative	0.0051	0.0077	0.0158
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0051	0.0077	0.0302
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0042	0.0005
Loa Loa (eye worm)	thioredoxin reductase	0.0055	0.0097	0.0962
Trichomonas vaginalis	ribonuclease H1, putative	0.06	0.2555	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0051	0.0077	0.0279
Brugia malayi	hypothetical protein	0.0051	0.0077	0.0279
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.014	0.0481	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.014	0.0481	0.4409
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0126	0.0417	0.3798
Trypanosoma brucei	SLACS retrotransposable element (part), putative	0.0051	0.0077	0.004
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0037	0.0149
Toxoplasma gondii	ribonuclease HI protein	0.06	0.2555	1
Echinococcus multilocularis	muscleblind protein 1	0.0176	0.0642	0.2494
Echinococcus granulosus	mitogen activated protein kinase	0.006	0.0118	0.0462
Brugia malayi	Thioredoxin reductase	0.0055	0.0097	0.0358
Schistosoma mansoni	phosphoglucomutase	0.06	0.2555	0.255
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0037	0.0149
Trichomonas vaginalis	NeSL-1_NeSL reverse transcriptases, putative	0.0051	0.0077	0.0158
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0037	0.0032
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0037	0.0149
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0651	0.2784	0.2757
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0042	0.0037
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0042	0.002
Brugia malayi	Muscleblind-like protein	0.0176	0.0642	0.2494

Activities

Activity type	Assay description	Source	Reference
IC50 (functional)	Inhibitory concentration value against murine P-388 tumor cell line; nd=No data	ChEMBL.	15658869
IC50 (functional)	Inhibitory concentration value against human A-549 tumor cell line; nd=No data	ChEMBL.	15658869
IC50 (functional)	Inhibitory concentration value against human colon adenocarcinoma HT-29 tumor cell line; nd=No data	ChEMBL.	15658869
IC50 (functional)	Inhibitory concentration value against human MEL-28 tumor cell line; nd=No data	ChEMBL.	15658869
IC50 (functional)	Inhibitory concentration value against human colon carcinoma H-116 tumor cell line; nd=No data	ChEMBL.	15658869

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 312333