TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.429 | Formula: C21H25NO2
H donors: 2 H acceptors: 1 LogP: 5.66 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CCc1cc(NCC)c(c(c1)c1ccc(c(c1)CC=C)OC)O
InChi: 1S/C21H25NO2/c1-5-8-15-12-18(21(23)19(13-15)22-7-3)16-10-11-20(24-4)17(14-16)9-6-2/h5-6,10-14,22-23H,1-2,7-9H2,3-4H3
InChiKey: DNWBFRZISBEJQE-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	gamma-aminobutyric acid (GABA) A receptor, alpha 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, alpha 1	456 aa	451 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0106	0.7738	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0823	0.3082
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0095	0.6874	0.8837
Brugia malayi	Cation transporter family protein	0.0015	0.0361	0.1001
Brugia malayi	excitatory GABA receptor EXP-1A	0.0015	0.0361	0.1001
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.0361	0.0893
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0361	0.1257
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0823	0.3082
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0551	0.1528
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0361	0.1257
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0551	0.2008
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0823	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0043	0.0119
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0361	0.1257
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0095	0.6874	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.2192	0.6078
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0361	0.1257
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.0361	0.1257
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0823	0.2305
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0361	0.1257
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0014	0.0312	0.1063
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0551	0.2008
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0043	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0043	0.0119
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0015	0.0361	0.032
Onchocerca volvulus		0.0015	0.0361	1
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0361	0.1257
Onchocerca volvulus	Putative nachr subunit	0.0015	0.0361	1
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.0361	0.0893
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0015	0.0361	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Onchocerca volvulus		0.0015	0.0361	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0823	0.2305
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0043	0.0119
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0551	0.2008
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0823	1
Brugia malayi	Cation transporter family protein	0.0015	0.0361	0.1001
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0361	0.032
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.0361	0.0893
Echinococcus multilocularis	nAChR subunit	0.0015	0.0361	0.1257
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0823	0.2305
Schistosoma mansoni	hypothetical protein	0.0017	0.0551	0.051
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0106	0.7738	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0361	0.1257
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0823	0.2305
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.0361	0.1257
Schistosoma mansoni	hypothetical protein	0.0017	0.0551	0.051
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0095	0.6874	0.8837
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.2574	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0014	0.0312	0.027
Brugia malayi	glutathione reductase	0.0042	0.2529	0.7011
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.0361	0.1257
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.0361	0.1257
Echinococcus granulosus	GPCR family 2	0.0017	0.0551	0.2008
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0823	0.0688
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0361	0.1001
Brugia malayi	ecdysteroid receptor	0.0011	0.0043	0.0119
Toxoplasma gondii	thioredoxin reductase	0.0042	0.2529	1
Onchocerca volvulus		0.0015	0.0361	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0043	0.0119
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0015	0.0361	0.1001
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0823	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0015	0.0361	0.1001
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0361	0.1257
Schistosoma mansoni	ap endonuclease	0.0021	0.0823	0.0784
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0014	0.0312	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0042	0.2529	0.2985
Loa Loa (eye worm)	thioredoxin reductase	0.0042	0.2529	0.6975
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0551	0.1426
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.0823	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0043	0.0119
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0095	0.6874	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0015	0.0361	0.1001
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.0361	0.0893
Loa Loa (eye worm)	glutathione reductase	0.0042	0.2529	0.6975
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0361	0.1257
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0361	0.1001
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.3607	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0361	0.1001
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0361	0.1257
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0043	0.0119
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0823	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0361	0.1001
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0043	0.0119
Onchocerca volvulus		0.0015	0.0361	1
Plasmodium falciparum	glutathione reductase	0.0042	0.2529	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0043	0.0119
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0361	0.1001
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0015	0.0361	0.1001
Brugia malayi	Cation transporter family protein	0.0015	0.0361	0.1001
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0551	0.1426
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.0361	0.0893
Schistosoma mansoni	hypothetical protein	0.0017	0.0551	0.051
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0361	0.1257
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0043	0.0119
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0361	0.0893
Onchocerca volvulus		0.0015	0.0361	1
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0043	0.0119
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0823	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0361	0.1257
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2192	0.6031
Brugia malayi	Thioredoxin reductase	0.0042	0.2529	0.7011
Mycobacterium tuberculosis	Probable oxidoreductase	0.0106	0.7738	1
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.0361	0.1257
Plasmodium vivax	glutathione reductase, putative	0.0042	0.2529	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0823	0.2189
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0043	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0823	0.2305
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0361	0.032
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0361	0.1257
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0361	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0361	0.1257
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.3607	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0361	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Mycobacterium tuberculosis	Probable dehydrogenase	0.0095	0.6874	0.8837
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0361	0.1001
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0551	0.2008
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0823	0.2305
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0361	0.1257
Plasmodium falciparum	thioredoxin reductase	0.0042	0.2529	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0042	0.2529	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0361	0.1257
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0361	0.1257
Loa Loa (eye worm)	hypothetical protein	0.0055	0.3607	1
Leishmania major	trypanothione reductase	0.0042	0.2529	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0015	0.0361	0.1001
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0015	0.0361	0.1001
Schistosoma mansoni	hypothetical protein	0.0038	0.2192	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0361	0.1257
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0014	0.0312	0.1063
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0551	0.2008
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0015	0.0361	0.032
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0361	0.0893
Schistosoma mansoni	hypothetical protein	0.0017	0.0551	0.051
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Trypanosoma brucei	trypanothione reductase	0.0042	0.2529	1
Echinococcus granulosus	nAChR subunit	0.0015	0.0361	0.1257
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Schistosoma mansoni	nAChR subunit	0.0015	0.0361	0.032
Toxoplasma gondii	exonuclease III APE	0.0021	0.0823	0.2305
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0015	0.0361	0.032
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0361	0.1257
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.3607	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0823	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0042	0.2529	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0823	0.0784
Mycobacterium tuberculosis	Probable reductase	0.0095	0.6874	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0361	0.0893
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0551	0.1528
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0361	0.1257
Onchocerca volvulus		0.0015	0.0361	1
Brugia malayi	steroid hormone receptor	0.0011	0.0043	0.0119
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0043	0.0119
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.0361	0.0893
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0361	0.1001
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0106	0.7738	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0361	0.032
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0043	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0361	0.0893
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0043	0.0119
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0823	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0014	0.0312	0.0865
Brugia malayi	nuclear hormone receptor	0.0011	0.0043	0.0119
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0043	0.0119
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0043	0.0119
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.2574	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 2140 %	Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current at holding potential -70 mV at 30 uM by two-microelectrode voltage clamp technique relative to GABA	ChEMBL.	21699169
EC50 (binding)	= 7.7 uM	Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current at holding potential -70 mV by two-microelectrode voltage clamp technique	ChEMBL.	21699169
Smax (binding)	= 2288 %	Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current at holding potential -70 mV by two-microelectrode voltage clamp technique relative to GABA	ChEMBL.	21699169

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: CHEMBL1814310

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 1097763