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:K04135 adrenergic receptor, alpha 1a, putative	Dopamine receptor	475 aa	398 aa	34.2 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine receptor	475 aa	405 aa	33.3 %

Ranking Plot

Putative Targets List

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

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