TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.562 | Formula: C25H33N5O2
H donors: 0 H acceptors: 2 LogP: 4.29 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)CCCCCc1nnn(c1)c1ccccc1OC
InChi: 1S/C25H33N5O2/c1-31-24-13-7-5-11-22(24)29-18-16-28(17-19-29)15-9-3-4-10-21-20-30(27-26-21)23-12-6-8-14-25(23)32-2/h5-8,11-14,20H,3-4,9-10,15-19H2,1-2H3
InChiKey: XLWMSPHJQIPEOR-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	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	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	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0067	0.0055
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0086	0.024	0.0235
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0107	0.031	0.0299
Trichomonas vaginalis	D-aminoacylase, putative	0.0107	0.031	1
Echinococcus multilocularis	GPCR, family 2	0.0056	0.0137	0.0126
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0026	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0011	0.0011
Brugia malayi	Dihydrofolate reductase	0.2928	1	1
Mycobacterium ulcerans	lipase LipD	0.0107	0.031	0.0305
Echinococcus granulosus	aryl hydrocarbon receptor	0.0054	0.0127	0.0116
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0026	0.0026
Mycobacterium ulcerans	hypothetical protein	0.0107	0.031	0.0305
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0032	0.0054	0.0028
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0107	0.031	0.0299
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0026	0.0026
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0011	0.0011
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0026	0.0021
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0067	0.0055
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0056	0.0137	0.0132
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0026	0.0021
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0068	0.0057
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0011	0.0011
Schistosoma mansoni	microtubule-associated protein tau	0.0563	0.1878	0.1869
Brugia malayi	steroid hormone receptor	0.002	0.0011	0.0011
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0107	0.031	0.031
Onchocerca volvulus		0.0107	0.031	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0086	0.024	0.0229
Brugia malayi	beta-lactamase family protein	0.0107	0.031	0.031
Brugia malayi	ecdysteroid receptor	0.002	0.0011	0.0011
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0056	0.0137	0.0126
Schistosoma mansoni	hypothetical protein	0.0056	0.0137	0.0126
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0011	0.0011
Trypanosoma cruzi	hypothetical protein, conserved	0.0107	0.031	0.0743
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0038	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0026	0.0021
Entamoeba histolytica	hypothetical protein	0.0036	0.0068	1
Brugia malayi	hypothetical protein	0.0026	0.0031	0.0031
Mycobacterium leprae	conserved hypothetical protein	0.0107	0.031	0.0285
Echinococcus granulosus	dihydrofolate reductase	0.2928	1	1
Brugia malayi	nuclear hormone receptor	0.002	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0107	0.031	0.0305
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0026	0.0021
Echinococcus multilocularis	microtubule associated protein 2	0.0563	0.1878	0.1869
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1119	0.3789	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0178	0.0556	0.0556
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0011	0.0006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0086	0.024	0.0229
Brugia malayi	hypothetical protein	0.0053	0.0126	0.0126
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0026	0.0021
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0011	0.0011
Trichomonas vaginalis	penicillin-binding protein, putative	0.0107	0.031	1
Mycobacterium tuberculosis	Probable hydrolase	0.0107	0.031	0.0308
Brugia malayi	nuclear receptor NHR-88	0.002	0.0011	0.0011
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0038	0.0072	0.0072
Trichomonas vaginalis	esterase, putative	0.0107	0.031	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0056	0.0137	0.0126
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0026	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0011	0.0011
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0011	0.0011
Leishmania major	hypothetical protein, conserved	0.0107	0.031	0.0755
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0107	0.031	0.0305
Echinococcus multilocularis	dihydrofolate reductase	0.2928	1	1
Brugia malayi	hypothetical protein	0.0037	0.0071	0.0071
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0067	0.0055
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Mycobacterium ulcerans	esterase/lipase LipP	0.0107	0.031	0.0305
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0067	0.0062
Onchocerca volvulus		0.0107	0.031	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1119	0.3789	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0005	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0011	0.0006
Schistosoma mansoni	hypothetical protein	0.0056	0.0137	0.0126
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0107	0.031	0.0299
Mycobacterium leprae	Probable lipase LipE	0.0107	0.031	0.0285
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0086	0.024	0.0229
Brugia malayi	beta-lactamase family protein	0.0107	0.031	0.031
Echinococcus granulosus	beta LACTamase domain containing family member	0.0107	0.031	0.0299
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0086	0.024	0.0229
Schistosoma mansoni	hypothetical protein	0.0056	0.0137	0.0126
Entamoeba histolytica	hypothetical protein	0.0036	0.0068	1
Onchocerca volvulus	Protein cycle homolog	0.0038	0.0072	0.2039
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0054	0.0127	0.0122
Trypanosoma cruzi	hypothetical protein, conserved	0.0107	0.031	0.0743
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0054	0.0127	0.0116
Mycobacterium tuberculosis	Conserved protein	0.0107	0.031	0.0308
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1119	0.3789	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.031	0.0305
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0086	0.024	0.0229
Mycobacterium tuberculosis	Probable lipase LipE	0.0107	0.031	0.0308
Trichomonas vaginalis	D-aminoacylase, putative	0.0107	0.031	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Loa Loa (eye worm)	dihydrofolate reductase	0.2928	1	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0107	0.031	0.0308
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0031	0.0069
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0067	0.0108
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1119	0.3789	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0031	0.0014
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0011	0.0011
Trichomonas vaginalis	penicillin-binding protein, putative	0.0107	0.031	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0011	0.0006
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0011	0.0011
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0026	0.0021
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0011	0.0006
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0011	0.0006
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1119	0.3789	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0071	0.0066
Plasmodium vivax	hypothetical protein, conserved	0.0107	0.031	0.0806
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0107	0.031	0.0308
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0026	0.0021
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0107	0.031	0.0305
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1119	0.3789	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0107	0.031	1
Brugia malayi	hypothetical protein	0.0038	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0107	0.031	0.0305
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0026	0.0024
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0067	0.0095
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.2928	1	1
Loa Loa (eye worm)	hypothetical protein	0.0178	0.0556	0.0551
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0056	0.0137	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0107	0.031	0.0305
Entamoeba histolytica	hypothetical protein	0.0036	0.0068	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0011	0.0011
Echinococcus granulosus	microtubule associated protein 2	0.0563	0.1878	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0362	0.0357
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0067	0.0055
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0026	0.0021
Brugia malayi	beta-lactamase	0.0107	0.031	0.031
Onchocerca volvulus		0.0053	0.0126	0.3848
Brugia malayi	Inositol-1	0.0036	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0056	0.0137	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0026	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0011	0.0011
Brugia malayi	Latrophilin receptor protein 2	0.0056	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0071	0.0066
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0038	0.0072	0.0067
Loa Loa (eye worm)	beta-lactamase	0.0107	0.031	0.0305
Chlamydia trachomatis	dihydrofolate reductase	0.2928	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0068	0.0057
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0068	0.0057
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0011	0.0006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Echinococcus granulosus	GPCR family 2	0.0056	0.0137	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0126	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0107	0.031	0.0305
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.2928	1	1
Schistosoma mansoni	hypothetical protein	0.0056	0.0137	0.0126
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0011	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0107	0.031	0.0305
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.2928	1	1
Loa Loa (eye worm)	inositol-1	0.0036	0.0067	0.0062
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0137	0.0132
Onchocerca volvulus		0.0024	0.0026	0.0483
Loa Loa (eye worm)	hypothetical protein	0.002	0.0011	0.0006
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0178	0.0556	0.0551
Mycobacterium tuberculosis	Conserved protein	0.0107	0.031	0.0308
Schistosoma mansoni	dihydrofolate reductase	0.2928	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0031	0.0026
Schistosoma mansoni	hypothetical protein	0.0036	0.0068	0.0057
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0026	0.0024
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0032	0.0054	0.0052
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0067	0.5
Brugia malayi	hypothetical protein	0.0036	0.0068	0.0068
Mycobacterium tuberculosis	Probable esterase LipL	0.0107	0.031	0.0308
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0067	0.0095
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0071	0.0066
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0107	0.031	0.0308
Entamoeba histolytica	hypothetical protein	0.0036	0.0068	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0031	0.0069
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0107	0.031	0.0308
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0067	0.0095
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0011	0.0011
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0067	0.9567
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0067	0.0095
Trypanosoma brucei	hypothetical protein, conserved	0.0107	0.031	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0071	0.0066
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0038	0.0072	0.0061
Schistosoma mansoni	hypothetical protein	0.0122	0.0362	0.0351
Brugia malayi	latrophilin 2 splice variant baaae	0.0122	0.0362	0.0362
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0037	0.0071	0.0071
Toxoplasma gondii	ABC1 family protein	0.0107	0.031	0.0743
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0682	0.2286	0.2285
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0031	0.0069
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0086	0.024	0.0229
Onchocerca volvulus		0.0107	0.031	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0011	0.0011
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0086	0.024	0.0229
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0178	0.0556	0.0556
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0086	0.024	0.024
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0056	0.0137	0.0137
Mycobacterium tuberculosis	Conserved protein	0.0107	0.031	0.0308
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0011	0.0006
Mycobacterium ulcerans	beta-lactamase	0.0107	0.031	0.0305

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 21.1 nM	Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay	ChEMBL.	25556097
Ki (binding)	= 62.7 nM	Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay	ChEMBL.	25556097

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: CHEMBL3353908

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 947858