TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.353 | Formula: C17H21Cl2N5S
H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSc1c(Cl)nc(nc1N1CCN(CC1)C)NCc1ccccc1Cl
InChi: 1S/C17H21Cl2N5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(19)21-17(22-16)20-11-12-5-3-4-6-13(12)18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChiKey: IDWZFQOVBSMAMU-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
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.003	0.1404	1
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.003	0.1404	0.0868
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.003	0.1404	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0587	0.4183
Onchocerca volvulus	Carboxypeptidase D homolog	0.0057	0.3865	0.2863
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1404	1
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0126	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1404	0.2492
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Loa Loa (eye worm)	zinc carboxypeptidase	0.003	0.1404	0.1219
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1404	0.2492
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1404	0.2492
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.318	0.2755
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.318	0.2755
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.003	0.1404	0.0868
Toxoplasma gondii	zinc carboxypeptidase, putative	0.003	0.1404	0.5
Trypanosoma cruzi	Carboxypeptidase-like protein	0.003	0.1404	1
Onchocerca volvulus		0.0126	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Brugia malayi	Zinc carboxypeptidase family protein	0.0057	0.3865	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.003	0.1404	0.0868
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1404	0.2492
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.318	0.2755
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.003	0.1404	0.0868
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1404	1
Trypanosoma brucei	Carboxypeptidase-like protein	0.003	0.1404	1
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.003	0.1404	0.0868
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Schistosoma mansoni	protease m14 carboxypeptidase	0.003	0.1404	0.0868
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1404	0.2492
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.003	0.1404	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0587	0.5
Toxoplasma gondii	flagellar/basal body protein	0.003	0.1404	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1156	0.0848
Loa Loa (eye worm)	zinc carboxypeptidase	0.0057	0.3865	0.489
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.318	0.2755
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0587	0.4183
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0587	0.4183
Plasmodium vivax	hypothetical protein, conserved	0.003	0.1404	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.318	0.2755
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0587	0.5
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.003	0.1404	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0587	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0057	0.3865	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.318	0.791
Schistosoma mansoni	peptidase	0.003	0.1404	0.0868
Loa Loa (eye worm)	hypothetical protein	0.0096	0.7291	1
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.003	0.1404	1
Onchocerca volvulus		0.0126	1	1
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0126	1	1
Echinococcus multilocularis		0.003	0.1404	0.0868
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0126	1	1
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.003	0.1404	1
Loa Loa (eye worm)	zinc carboxypeptidase	0.003	0.1404	0.1219
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.003	0.1404	0.0868
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Schistosoma mansoni	hypothetical protein	0.003	0.1404	0.0868
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.003	0.1404	1
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.003	0.1404	0.0868
Brugia malayi	LD47325p	0.0027	0.1156	0.1735
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1404	1
Onchocerca volvulus		0.0126	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Loa Loa (eye worm)	zinc carboxypeptidase	0.003	0.1404	0.1219
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0587	0.5
Trichomonas vaginalis	carboxypeptidase regulatory region-containing protein, putative	0.0027	0.1156	0.6963
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.318	0.2755
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.003	0.1404	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0587	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.003	0.1404	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.3865	0.489
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.003	0.1404	0.5
Schistosoma mansoni	peptidase	0.003	0.1404	0.0868
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.318	0.2755
Loa Loa (eye worm)	hypothetical protein	0.003	0.1404	0.1219
Schistosoma mansoni	peptidase	0.003	0.1404	0.0868
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1404	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Brugia malayi	Carboxypeptidase A2 precursor	0.003	0.1404	0.2492
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Trypanosoma brucei	unspecified product	0.0021	0.0587	0.4183
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1404	0.2492
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.318	0.3868
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.003	0.1404	0.0868
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0587	0.4183
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0587	0.4183
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1404	1
Onchocerca volvulus		0.0126	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 117 nM	In vitro ability to displace [3H]-spiroperidol from rat dopamine receptor	ChEMBL.	7154006
Ki (binding)	= 117 nM	In vitro ability to displace [3H]-spiroperidol from rat dopamine receptor	ChEMBL.	7154006

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

No external resources registered for this compound

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 47152