TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.45 | Formula: C20H29NO
H donors: 1 H acceptors: 0 LogP: 5.52 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C)C
InChi: 1S/C20H29NO/c1-12-4-7-17-15-6-5-13-10-18(21)19(22-3)11-16(13)14(15)8-9-20(12,17)2/h10-12,14-15,17H,4-9,21H2,1-3H3/t12-,14-,15+,17-,20+/m0/s1
InChiKey: UQDHMRLUENFROW-HDCQOPJRSA-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
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0127	0.0424
Giardia lamblia	Glycogen phosphorylase	0.1073	0.2906	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0065	0.021
Echinococcus multilocularis	glycogen phosphorylase	0.1073	0.2906	0.2903
Toxoplasma gondii	thioredoxin reductase	0.0054	0.0062	0.3726
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0136	0.0293	0.3443
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.0062	0.3726
Brugia malayi	SWIRM domain containing protein	0.0044	0.0036	0.011
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0044	0.0036	0.011
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.0127	0.073
Brugia malayi	amine oxidase, flavin-containing family protein	0.0044	0.0036	0.011
Trichomonas vaginalis	glycogen phosphorylase, putative	0.1073	0.2906	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0127	1
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0464	0.1206	1
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0292	0.0727	0.5544
Mycobacterium tuberculosis	Probable dehydrogenase	0.0123	0.0255	0.1756
Schistosoma mansoni	hypothetical protein	0.0055	0.0065	0.021
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0065	0.0212
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0055	0.0065	0.0061
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0136	0.0293	0.2062
Entamoeba histolytica	glycogen phosphorylase, putative	0.1073	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0036	0.011
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0336	0.085	0.6959
Schistosoma mansoni	hypothetical protein	0.0055	0.0065	0.021
Onchocerca volvulus		0.0077	0.0127	0.0317
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.0299	0.1018
Brugia malayi	beta-lactamase	0.0077	0.0127	0.0424
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0167	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.1073	0.2906	0.2903
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0127	0.0424
Mycobacterium tuberculosis	Probable reductase	0.0123	0.0255	0.1756
Brugia malayi	RNA, U transporter 1	0.0093	0.0172	0.0582
Brugia malayi	beta-lactamase family protein	0.0077	0.0127	0.0424
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0065	0.0212
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0044	0.0036	0.2131
Echinococcus multilocularis	GPCR, family 2	0.0055	0.0065	0.0061
Loa Loa (eye worm)	glutaminase 2	0.0268	0.0659	0.2257
Brugia malayi	carbohydrate phosphorylase	0.1073	0.2906	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0167	1
Schistosoma mansoni	hypothetical protein	0.0198	0.0465	0.1588
Brugia malayi	Probable ClpP-like protease	0.0091	0.0167	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0394	0.1347
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.0062	0.0202
Mycobacterium leprae	conserved hypothetical protein	0.0077	0.0127	0.149
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0036	0.011
Brugia malayi	latrophilin 2 splice variant baaae	0.0118	0.0242	0.0821
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0036	0.011
Onchocerca volvulus		0.0055	0.0065	0.0103
Echinococcus granulosus	glycogen phosphorylase	0.1073	0.2906	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0055	0.0065	0.021
Toxoplasma gondii	ABC1 family protein	0.0077	0.0127	0.7579
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0167	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.006	0.0079	0.0932
Mycobacterium leprae	Probable lipase LipE	0.0077	0.0127	0.149
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0167	0.0563
Schistosoma mansoni	hypothetical protein	0.0198	0.0465	0.1588
Plasmodium falciparum	protoporphyrinogen oxidase	0.0044	0.0036	0.2131
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.0062	0.2928
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0036	0.011
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.0127	0.0123
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.0062	0.0059
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0044	0.0036	0.2131
Loa Loa (eye worm)	glycogen phosphorylase	0.1073	0.2906	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.0127	0.073
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0044	0.0036	0.0032
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0044	0.0036	0.2131
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0091	0.0167	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0491	0.1283	1
Echinococcus granulosus	survival motor neuron protein 1	0.0269	0.0663	0.2271
Echinococcus granulosus	protoporphyrinogen oxidase	0.0292	0.0727	0.2492
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0055	0.0065	0.021
Schistosoma mansoni	glycogen phosphorylase	0.1073	0.2906	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0055	0.0065	0.021
Echinococcus granulosus	geminin	0.0198	0.0465	0.1588
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.0127	0.0424
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0136	0.0293	0.2062
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0036	0.011
Schistosoma mansoni	peptidase Clp (S14 family)	0.0091	0.0167	0.0563
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0091	0.0167	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0123	0.0255	0.1756
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.0127	0.073
Mycobacterium ulcerans	beta-lactamase	0.0077	0.0127	0.0778
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.0127	0.073
Echinococcus multilocularis	snurportin 1	0.035	0.0889	0.0886
Onchocerca volvulus	Glycogen phosphorylase homolog	0.1073	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0127	0.0424
Plasmodium falciparum	thioredoxin reductase	0.0054	0.0062	0.3726
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0173	0.0394	0.1347
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.0127	0.0424
Mycobacterium ulcerans	glutaminase	0.0268	0.0659	0.5321
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0123	0.0255	0.2994
Echinococcus multilocularis	peptidase Clp (S14 family)	0.006	0.0079	0.0076
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0464	0.1206	0.9389
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0054	0.0062	0.0214
Trichomonas vaginalis	glycogen phosphorylase, putative	0.1073	0.2906	1
Brugia malayi	glutathione reductase	0.0054	0.0062	0.0202
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0055	0.0065	0.0061
Echinococcus granulosus	glycogen phosphorylase	0.1073	0.2906	1
Echinococcus granulosus	Glycosyl transferase family 35	0.1073	0.2906	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0055	0.0065	0.021
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0127	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0044	0.0036	0.011
Loa Loa (eye worm)	beta-lactamase	0.0077	0.0127	0.0424
Schistosoma mansoni	hypothetical protein	0.0055	0.0065	0.021
Trichomonas vaginalis	glutaminase, putative	0.0268	0.0659	0.1914
Echinococcus granulosus	snurportin 1	0.035	0.0889	0.3052
Echinococcus multilocularis	survival motor neuron protein 1	0.0269	0.0663	0.0659
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.006	0.0079	0.035
Brugia malayi	Latrophilin receptor protein 2	0.0055	0.0065	0.021
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.0062	0.0202
Echinococcus granulosus	microtubule associated protein 2	0.0802	0.2148	0.739
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0127	0.073
Echinococcus multilocularis	glycogen phosphorylase	0.1073	0.2906	0.2903
Schistosoma mansoni	amine oxidase	0.0044	0.0036	0.011
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.0127	0.073
Schistosoma mansoni	amine oxidase	0.0044	0.0036	0.011
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0091	0.0167	0.0563
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0091	0.0167	0.1965
Entamoeba histolytica	glycogen phosphorylase, putative	0.1073	0.2906	1
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0004	0.0221
Schistosoma mansoni	hypothetical protein	0.0055	0.0065	0.0212
Schistosoma mansoni	glycogen phosphorylase	0.1073	0.2906	1
Schistosoma mansoni	glycogen phosphorylase	0.0464	0.1206	0.4145
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.0299	0.1018
Brugia malayi	beta-lactamase family protein	0.0077	0.0127	0.0424
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0091	0.0167	1
Mycobacterium ulcerans	lipase LipD	0.0077	0.0127	0.0778
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0044	0.0036	0.011
Trypanosoma brucei	trypanothione reductase	0.0054	0.0062	0.4763
Schistosoma mansoni	hypothetical protein	0.035	0.0889	0.3052
Loa Loa (eye worm)	glutathione reductase	0.0054	0.0062	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0269	0.0663	0.2271
Echinococcus multilocularis	geminin	0.0198	0.0465	0.0461
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.0127	0.073
Plasmodium vivax	hypothetical protein, conserved	0.0077	0.0127	0.7579
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0123	0.0255	0.1756
Toxoplasma gondii	histone lysine-specific demethylase	0.0044	0.0036	0.2131
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0044	0.0036	0.2131
Plasmodium falciparum	importin beta, putative	0.0033	0.0004	0.0221
Plasmodium falciparum	glutathione reductase	0.0054	0.0062	0.3726
Schistosoma mansoni	hypothetical protein	0.0055	0.0065	0.021
Mycobacterium ulcerans	esterase/lipase LipP	0.0077	0.0127	0.0778
Echinococcus granulosus	GPCR family 2	0.0055	0.0065	0.021
Echinococcus multilocularis	microtubule associated protein 2	0.0802	0.2148	0.2145
Trypanosoma brucei	hypothetical protein, conserved	0.0077	0.0127	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.006	0.0079	0.035
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0127	0.0424
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0167	0.1123
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0123	0.0255	0.1756
Onchocerca volvulus		0.0077	0.0127	0.0317
Brugia malayi	glutaminase DH11.1	0.0268	0.0659	0.2257
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0167	0.1123
Onchocerca volvulus		0.0077	0.0127	0.0317
Plasmodium vivax	glutathione reductase, putative	0.0054	0.0062	0.3726
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0173	0.0394	0.1347
Brugia malayi	hypothetical protein	0.0269	0.0663	0.2271
Brugia malayi	hypothetical protein	0.0044	0.0036	0.011
Loa Loa (eye worm)	glutaminase	0.0268	0.0659	0.2257
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0127	0.0424
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0336	0.085	0.2495
Echinococcus multilocularis		0.0044	0.0036	0.0032
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0077	0.0127	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0242	0.0821
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.035	0.0889	0.3052
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0091	0.0167	0.0163
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0336	0.085	0.0847
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0127	0.0424
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0127	0.073
Leishmania major	hypothetical protein, conserved	0.0077	0.0127	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0336	0.085	1
Chlamydia trachomatis	glycogen phosphorylase	0.1073	0.2906	1
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0127	0.073
Brugia malayi	MH2 domain containing protein	0.0139	0.0299	0.1018
Schistosoma mansoni	hypothetical protein	0.0118	0.0242	0.0821
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0336	0.085	0.2918
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0123	0.0255	0.1756
Mycobacterium ulcerans	hypothetical protein	0.0077	0.0127	0.0778
Mycobacterium tuberculosis	Probable oxidoreductase	0.0136	0.0293	0.2062
Schistosoma mansoni	glutaminase	0.0268	0.0659	0.2257
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0127	0.0424
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0044	0.0036	0.2131
Echinococcus granulosus	peptidase Clp S14 family	0.006	0.0079	0.026
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.0127	0.0424
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0036	0.2131
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0173	0.0394	0.1347
Schistosoma mansoni	microtubule-associated protein tau	0.0802	0.2148	0.739
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0004	0.0221
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.0127	0.073
Leishmania major	trypanothione reductase	0.0054	0.0062	0.2928
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0036	0.011
Brugia malayi	Thioredoxin reductase	0.0054	0.0062	0.0202
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0036	0.2131
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0127	0.0424

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.65 uM	Antiangiogenic activity against HUVEC assessed as growth inhibition after 48 hrs by WST1 assay	ChEMBL.	19782564
IC50 (functional)	= 7.31 uM	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by WST1 assay	ChEMBL.	19782564

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19782564

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: CHEMBL1081321

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 1128131