TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.869 | Formula: C21H23ClF2N2O2
H donors: 1 H acceptors: 2 LogP: 2.24 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(cc1)F.Cl
InChi: 1S/C21H22F2N2O2.ClH/c22-14-3-6-16(7-4-14)25-19-8-5-15(23)12-17(19)18-13-24(11-9-20(18)25)10-1-2-21(26)27;/h3-8,12,18,20H,1-2,9-11,13H2,(H,26,27);1H
InChiKey: FQTGVRGWJICARG-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
Rattus norvegicus	Dopamine receptor	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
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine receptor	475 aa	405 aa	33.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine receptor	475 aa	398 aa	34.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.1124	0.1124
Echinococcus multilocularis	lamin	0.0054	0.1015	0.1015
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0083	0.0083
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0848	0.1179
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0206	0.0292
Loa Loa (eye worm)	hypothetical protein	0.004	0.0593	0.0931
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0986	0.1582
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0036	0.0488	0.0036
Mycobacterium leprae	conserved hypothetical protein	0.0177	0.4536	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0486	0.0035
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0459	0.0459
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0036	0.0488	0.0488
Onchocerca volvulus		0.0054	0.1015	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0459	0.0459
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0305	0.8207	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0488	0.0757
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2023	0.2023
Giardia lamblia	Fructose-bisphosphate aldolase	0.0305	0.8207	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0486	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0083	0.0083
Echinococcus multilocularis	musashi	0.0054	0.1015	0.1015
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.0289	0.0429
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0036	0.0488	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.0488	0.0488
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Echinococcus granulosus	intermediate filament protein	0.0054	0.1015	0.1015
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0036	0.0488	0.0002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.2023	0.3297
Entamoeba histolytica	hypothetical protein, conserved	0.0177	0.4536	0.5261
Schistosoma mansoni	hypothetical protein	0.0367	1	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0083	0.0083
Schistosoma mansoni	lamin	0.0054	0.1015	0.1015
Schistosoma mansoni	hypothetical protein	0.0033	0.0406	0.0406
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0177	0.4536	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0149	0.3729	0.8059
Brugia malayi	Bromodomain containing protein	0.0037	0.0525	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0177	0.0244
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.1124	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0646	0.102
Brugia malayi	hypothetical protein	0.0231	0.6076	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0036	0.0488	0.0002
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.1015	0.1629
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.0488	0.0488
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0036	0.0488	0.057
Mycobacterium ulcerans	hypothetical protein	0.0177	0.4536	1
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0486	0.0486
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.1015	0.1629
Schistosoma mansoni	lamin	0.0054	0.1015	0.1015
Brugia malayi	Bromodomain containing protein	0.0073	0.1553	0.2368
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2023	0.2023
Echinococcus multilocularis	ubiquitin specific protease 41	0.0036	0.0488	0.0488
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.2023	0.2023
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0036	0.0488	0.0488
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.2023	0.2023
Loa Loa (eye worm)	inositol-1	0.0036	0.0486	0.0755
Brugia malayi	hypothetical protein	0.0035	0.0459	0.0523
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.0289	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1015	0.1629
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.1015	0.146
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.0488	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0458	0.0458
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0803	0.0803
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0486	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0848	0.1354
Brugia malayi	intermediate filament protein	0.0054	0.1015	0.146
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.0206	0.0206
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0459	0.0459
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.2023	0.3161
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0406	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1433	0.2321
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0848	0.1354
Schistosoma mansoni	hypothetical protein	0.002	0.003	0.003
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Mycobacterium ulcerans	hypothetical protein	0.0177	0.4536	1
Echinococcus granulosus	ubiquitin specific protease 41	0.0036	0.0488	0.0488
Treponema pallidum	fructose-bisphosphate aldolase	0.0305	0.8207	0.5
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.0488	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0149	0.3729	0.8059
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.2023	0.2023
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0036	0.0488	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0177	0.0244
Echinococcus granulosus	lamin	0.0054	0.1015	0.1015
Echinococcus multilocularis	geminin	0.0367	1	1
Schistosoma mansoni	intermediate filament proteins	0.0054	0.1015	0.1015
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0803	0.1102
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.2023	0.2023
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0488	0.0002
Onchocerca volvulus		0.0054	0.1015	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0406	0.0623
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0459	0.0459
Schistosoma mansoni	bromodomain containing protein	0.0062	0.1224	0.1224
Schistosoma mansoni	hypothetical protein	0.0367	1	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0486	0.0486
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.0206	0.0206
Echinococcus multilocularis	lamin dm0	0.0054	0.1015	0.1015
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0486	0.0486
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.0488	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0458	0.0458
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.8207	1
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.6076	0.6076
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0305	0.8207	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2023	0.2023
Echinococcus granulosus	lamin dm0	0.0054	0.1015	0.1015
Mycobacterium tuberculosis	Conserved protein	0.0177	0.4536	1
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0486	0.0486
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.6076	0.6076
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0149	0.3729	0.8007
Loa Loa (eye worm)	hypothetical protein	0.0231	0.6076	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0848	0.1179
Schistosoma mansoni	hypothetical protein	0.0047	0.0803	0.0803
Brugia malayi	Inositol-1	0.0036	0.0486	0.0568
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0036	0.0488	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0527	0.0822

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 140 nM	Inhibition of [3H]-spiroperidol (0.5 nM) binding to dopamine receptor from rat striatal membrane.	ChEMBL.	3941416

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: CHEMBL542858

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1037638