TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.46 | Formula: C18H23N3OS
H donors: 3 H acceptors: 1 LogP: 2.07 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@H]1NCc2c(C1)c1ccccc1s2)NCC1CCNCC1
InChi: 1S/C18H23N3OS/c22-18(21-10-12-5-7-19-8-6-12)15-9-14-13-3-1-2-4-16(13)23-17(14)11-20-15/h1-4,12,15,19-20H,5-11H2,(H,21,22)/t15-/m1/s1
InChiKey: HCLZMTJXGVTZCS-OAHLLOKOSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Chlamydia trachomatis	sulfate transporter	0.0037	0.0055	0.5
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1634	0.955	1
Schistosoma mansoni	tubulin subunit beta	0.0034	0.0041	0.0043
Plasmodium falciparum	tubulin beta chain	0.0034	0.0041	0.0135
Trypanosoma brucei	carbonic anhydrase-like protein	0.1171	0.6793	1
Brugia malayi	solute carrier family 40, member 1	0.0194	0.0992	0.146
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0034	0.0041	0.0041
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0037	0.0055	0.0184
Toxoplasma gondii	beta-1 tubulin, putative	0.0034	0.0041	0.0135
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus multilocularis	carbonic anhydrase	0.0533	0.3006	0.4425
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0533	0.3006	0.4425
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Trichomonas vaginalis	tubulin, putative	0.0034	0.0041	0.0041
Trypanosoma brucei	beta tubulin	0.0034	0.0041	0.006
Brugia malayi	beta-tubulin, identical	0.0034	0.0041	0.006
Loa Loa (eye worm)	hypothetical protein	0.0533	0.3006	0.4425
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0034	0.0041	0.0041
Schistosoma mansoni	tubulin subunit beta	0.0034	0.0041	0.0043
Echinococcus multilocularis	tubulin beta 1 chain	0.0034	0.0041	0.006
Toxoplasma gondii	beta tubulin	0.0034	0.0041	0.0135
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Loa Loa (eye worm)	BEN-1 protein	0.0034	0.0041	0.006
Plasmodium vivax	sulfate transporter, putative	0.0037	0.0055	1
Schistosoma mansoni	carbonic anhydrase-related	0.0533	0.3006	0.3148
Plasmodium vivax	tubulin beta chain, putative	0.0034	0.0041	0.7334
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1171	0.6793	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0034	0.0041	0.0041
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0037	0.0055	0.0082
Echinococcus granulosus	beta tubulin	0.0034	0.0041	0.006
Trypanosoma cruzi	beta tubulin, putative	0.0034	0.0041	0.006
Schistosoma mansoni	hypothetical protein	0.0533	0.3006	0.3148
Echinococcus granulosus	beta tubulin	0.0034	0.0041	0.006
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1171	0.6793	1
Schistosoma mansoni	carbonic anhydrase-related	0.0533	0.3006	0.3148
Echinococcus granulosus	Tubulin beta 2C chain	0.0034	0.0041	0.006
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus granulosus	tubulin subunit beta	0.0034	0.0041	0.006
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1171	0.6793	0.7114
Echinococcus multilocularis	beta tubulin	0.0034	0.0041	0.006
Echinococcus multilocularis	Tubulin beta 2C chain	0.0034	0.0041	0.006
Echinococcus granulosus	Tubulin beta 2C chain	0.0034	0.0041	0.006
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Trypanosoma brucei	beta tubulin	0.0034	0.0041	0.006
Entamoeba histolytica	tubulin family protein	0.0034	0.0041	0.0043
Schistosoma mansoni	tubulin subunit beta	0.0034	0.0041	0.0043
Echinococcus granulosus	carbonic anhydrase II	0.1171	0.6793	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0034	0.0041	0.0041
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0533	0.3006	0.4425
Trypanosoma brucei	beta tubulin	0.0034	0.0041	0.006
Echinococcus multilocularis	Tubulin beta 2C chain	0.0034	0.0041	0.006
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0037	0.0055	0.0082
Schistosoma mansoni	carbonic anhydrase	0.0533	0.3006	0.3148
Toxoplasma gondii	beta-tubulin, putative	0.0034	0.0041	0.0135
Echinococcus granulosus	Tubulin beta 2C chain	0.0034	0.0041	0.006
Echinococcus multilocularis	beta tubulin	0.0034	0.0041	0.006
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus granulosus	carbonic anhydrase	0.0533	0.3006	0.4425
Echinococcus granulosus	tubulin beta 4A class IVa	0.0034	0.0041	0.006
Echinococcus granulosus	Tubulin beta 2C chain	0.0034	0.0041	0.006
Loa Loa (eye worm)	carbonic anhydrase 3	0.1171	0.6793	1
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Schistosoma mansoni	carbonic anhydrase-related	0.0533	0.3006	0.3148
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0037	0.0055	0.0184
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus multilocularis	Tubulin beta 2C chain	0.0034	0.0041	0.006
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0037	0.0055	0.0082
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1098	0.6363	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0034	0.0041	0.006
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1171	0.6793	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0533	0.3006	0.4425
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1171	0.6793	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0034	0.0041	0.0041
Brugia malayi	Tubulin beta-1 chain	0.0034	0.0041	0.006
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Entamoeba histolytica	carbonic anhydrase, putative	0.1634	0.955	1
Onchocerca volvulus		0.0231	0.1207	1
Loa Loa (eye worm)	hypothetical protein	0.0533	0.3006	0.4425
Plasmodium falciparum	carbonic anhydrase	0.0533	0.3006	1
Echinococcus multilocularis	tubulin subunit beta	0.0034	0.0041	0.006
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0533	0.3006	0.4425
Echinococcus multilocularis	carbonic anhydrase	0.0533	0.3006	0.4425
Schistosoma mansoni	carbonic anhydrase	0.1634	0.955	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0034	0.0041	0.006
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0533	0.3006	0.4425
Loa Loa (eye worm)	beta-tubulin	0.0034	0.0041	0.006
Giardia lamblia	Beta tubulin	0.0034	0.0041	1
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Mycobacterium ulcerans	carbonic anhydrase	0.1634	0.955	0.9547
Trichomonas vaginalis	conserved hypothetical protein	0.171	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1171	0.6793	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1171	0.6793	0.7114
Schistosoma mansoni	tubulin subunit beta	0.0034	0.0041	0.0043
Leishmania major	carbonic anhydrase-like protein	0.1171	0.6793	0.7114
Entamoeba histolytica	tubulin family protein	0.0034	0.0041	0.0043
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0034	0.0041	0.006
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus multilocularis	carbonic anhydrase	0.0533	0.3006	0.4425
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Schistosoma mansoni	tubulin subunit beta	0.0034	0.0041	0.0043
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Toxoplasma gondii	hypothetical protein	0.0533	0.3006	1
Giardia lamblia	Beta tubulin	0.0034	0.0041	1
Giardia lamblia	Beta tubulin	0.0034	0.0041	1
Trypanosoma brucei	beta tubulin	0.0034	0.0041	0.006
Schistosoma mansoni	tubulin subunit beta	0.0034	0.0041	0.0043
Echinococcus granulosus	carbonic anhydrase	0.0533	0.3006	0.4425
Echinococcus multilocularis	carbonic anhydrase II	0.1171	0.6793	1
Onchocerca volvulus	Putative sulfate transporter	0.0231	0.1207	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0533	0.3006	0.4425
Loa Loa (eye worm)	hypothetical protein	0.0194	0.0992	0.146
Loa Loa (eye worm)	tubulin beta-2A chain	0.0034	0.0041	0.006
Loa Loa (eye worm)	tubulin beta chain	0.0034	0.0041	0.006
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0878	0.5057	0.7358
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1022	0.5913	0.9089
Echinococcus granulosus	carbonic anhydrase	0.0533	0.3006	0.4425
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0533	0.3006	0.4425
Trichomonas vaginalis	conserved hypothetical protein	0.171	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0034	0.0041	0.006
Leishmania major	carbonic anhydrase family protein, putative	0.1634	0.955	1
Echinococcus granulosus	tubulin beta 1 chain	0.0034	0.0041	0.006
Loa Loa (eye worm)	tubulin beta-4 chain	0.0034	0.0041	0.006
Loa Loa (eye worm)	BEN-1 protein	0.0034	0.0041	0.006
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Leishmania major	beta tubulin	0.0034	0.0041	0.0043
Echinococcus granulosus	Tubulin beta 2C chain	0.0034	0.0041	0.006

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0.0000063 %	Measurement of binding affinity by displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus	ChEMBL.	7902439

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 209496