TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.97 | Formula: C23H22ClN5O3S
H donors: 1 H acceptors: 4 LogP: 3.4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc2c1CC[C@@H]1[C@H]2CN(C1)CCn1c(=O)[nH]c2c(c1=O)sc1c2nc(cn1)Cl
InChi: 1S/C23H22ClN5O3S/c1-32-16-4-2-3-13-14(16)6-5-12-10-28(11-15(12)13)7-8-29-22(30)20-18(27-23(29)31)19-21(33-20)25-9-17(24)26-19/h2-4,9,12,15H,5-8,10-11H2,1H3,(H,27,31)/t12-,15+/m0/s1
InChiKey: HEMYMELEKVSREK-SWLSCSKDSA-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
Mesocricetus auratus	Alpha-1b adrenergic receptor	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-1a adrenergic receptor	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-1d adrenergic receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	FMRFamide receptor, putative	Alpha-1a adrenergic receptor	466 aa	374 aa	19.5 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.5 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	399 aa	20.8 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Alpha-1a adrenergic receptor	466 aa	386 aa	31.6 %
Echinococcus multilocularis	neuropeptide Y receptor	Alpha-1a adrenergic receptor	466 aa	419 aa	19.6 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.3 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	398 aa	21.4 %
Echinococcus granulosus	rhodopsin orphan GPCR	Alpha-1a adrenergic receptor	466 aa	418 aa	20.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Alpha-1a adrenergic receptor	466 aa	443 aa	31.2 %
Echinococcus granulosus	biogenic amine 5HT receptor	Alpha-1a adrenergic receptor	466 aa	418 aa	30.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0276	0.3225	1
Schistosoma mansoni	tubulin subunit alpha	0.0199	0.1665	0.1148
Leishmania major	beta tubulin	0.0276	0.3225	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0387	0.1201
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Echinococcus multilocularis	Tubulin beta 2C chain	0.0276	0.3225	1
Schistosoma mansoni	alpha tubulin	0.0199	0.1665	0.1148
Trypanosoma cruzi	alpha tubulin, putative	0.0199	0.1665	0.4094
Echinococcus multilocularis	tubulin alpha chain	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin beta chain, putative	0.0199	0.1665	0.5162
Leishmania major	beta tubulin	0.0276	0.3225	1
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0199	0.1665	0.4094
Plasmodium vivax	tubulin beta chain, putative	0.0276	0.3225	1
Trypanosoma brucei	beta tubulin	0.0276	0.3225	1
Schistosoma mansoni	alpha tubulin	0.0199	0.1665	0.1148
Echinococcus multilocularis	tubulin alpha chain	0.0199	0.1665	0.4094
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0199	0.1665	0.4094
Echinococcus granulosus	alpha tubulin	0.0199	0.1665	0.4094
Schistosoma mansoni	tubulin subunit beta	0.0276	0.3225	0.2805
Echinococcus granulosus	tubulin beta 4A class IVa	0.0276	0.3225	1
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Schistosoma mansoni	tubulin subunit beta	0.0276	0.3225	0.2805
Schistosoma mansoni	tubulin subunit alpha	0.0199	0.1665	0.1148
Loa Loa (eye worm)	tubulin beta-2A chain	0.0276	0.3225	1
Brugia malayi	Tubulin alpha-2 chain	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0199	0.1665	0.5162
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0199	0.1665	0.5162
Toxoplasma gondii	alpha-tubulin I, putative	0.0199	0.1665	0.4094
Trypanosoma brucei	beta tubulin	0.0276	0.3225	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0276	0.3225	1
Trypanosoma cruzi	beta tubulin, putative	0.0276	0.3225	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0276	0.3225	1
Loa Loa (eye worm)	BEN-1 protein	0.0276	0.3225	1
Loa Loa (eye worm)	tubulin beta chain	0.0276	0.3225	1
Giardia lamblia	Beta tubulin	0.0276	0.3225	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0276	0.3225	1
Toxoplasma gondii	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin beta chain, putative	0.0199	0.1665	0.5162
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0136	0.0387	0.1201
Trichomonas vaginalis	tubulin beta chain, putative	0.0199	0.1665	0.5162
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Trypanosoma brucei	alpha tubulin	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Plasmodium falciparum	tubulin beta chain	0.0276	0.3225	1
Trypanosoma brucei	beta tubulin	0.0276	0.3225	1
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin beta chain, putative	0.0276	0.3225	1
Entamoeba histolytica	tubulin family protein	0.0276	0.3225	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0199	0.1665	0.4094
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Plasmodium falciparum	alpha tubulin 2	0.0199	0.1665	0.4094
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Echinococcus multilocularis	tubulin alpha chain	0.0199	0.1665	0.4094
Echinococcus multilocularis	Tubulin beta 2C chain	0.0276	0.3225	1
Echinococcus multilocularis	beta tubulin	0.0276	0.3225	1
Trypanosoma brucei	beta tubulin	0.0276	0.3225	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0199	0.1665	0.4094
Entamoeba histolytica	tubulin alpha-1 chain	0.0199	0.1665	0.4094
Entamoeba histolytica	tubulin alpha chain, putative	0.0199	0.1665	0.4094
Echinococcus granulosus	Tubulin alpha 1 chain	0.0199	0.1665	0.4094
Echinococcus granulosus	Tubulin beta 2C chain	0.0276	0.3225	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Plasmodium vivax	tubulin alpha chain, putative	0.0199	0.1665	0.4094
Brugia malayi	alpha-tubulin	0.0199	0.1665	0.4094
Loa Loa (eye worm)	tubulin alpha 2	0.0136	0.0387	0.1201
Loa Loa (eye worm)	BEN-1 protein	0.0276	0.3225	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0276	0.3225	1
Leishmania major	beta tubulin	0.0276	0.3225	1
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin, putative	0.0276	0.3225	1
Trypanosoma brucei	alpha tubulin	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	tubulin alpha chain	0.0199	0.1665	0.4094
Echinococcus multilocularis	tubulin alpha chain	0.0199	0.1665	0.4094
Brugia malayi	beta-tubulin, identical	0.0276	0.3225	1
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Giardia lamblia	Alpha-tubulin	0.0199	0.1665	0.4094
Brugia malayi	Tubulin alpha-2 chain	0.0199	0.1665	0.4094
Brugia malayi	Tubulin alpha chain	0.0199	0.1665	0.4094
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0199	0.1665	0.5162
Trichomonas vaginalis	tubulin beta chain, putative	0.0199	0.1665	0.5162
Brugia malayi	Tubulin beta-1 chain	0.0276	0.3225	1
Loa Loa (eye worm)	alpha-tubulin	0.0199	0.1665	0.5162
Loa Loa (eye worm)	hypothetical protein	0.0199	0.1665	0.5162
Schistosoma mansoni	tubulin subunit alpha	0.0199	0.1665	0.1148
Toxoplasma gondii	beta-1 tubulin, putative	0.0276	0.3225	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0146	0.0583	0.1809
Schistosoma mansoni	tubulin subunit beta	0.0276	0.3225	0.2805
Echinococcus granulosus	tubulin alpha 3 chain	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Leishmania major	beta tubulin	0.0276	0.3225	1
Loa Loa (eye worm)	tubulin alpha 2	0.0136	0.0387	0.1201
Echinococcus granulosus	beta tubulin	0.0276	0.3225	1
Plasmodium vivax	tubulin alpha chain, putative	0.0199	0.1665	0.4094
Trypanosoma brucei	alpha tubulin	0.0199	0.1665	0.4094
Echinococcus granulosus	Tubulin beta 2C chain	0.0276	0.3225	1
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	tubulin alpha chain	0.0199	0.1665	0.4094
Brugia malayi	tubulin alpha chain - mouse	0.0199	0.1665	0.4094
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0276	0.3225	1
Leishmania major	beta tubulin	0.0276	0.3225	1
Loa Loa (eye worm)	tubulin alpha chain	0.0199	0.1665	0.5162
Echinococcus granulosus	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0199	0.1665	0.4094
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	tubulin beta 1 chain	0.0276	0.3225	1
Giardia lamblia	Beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	tubulin subunit TubB	0.0199	0.1665	0.4094
Echinococcus granulosus	tubulin alpha 3 chain	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0199	0.1665	0.5162
Loa Loa (eye worm)	tubulin alpha chain	0.0199	0.1665	0.5162
Echinococcus granulosus	Tubulin beta 2C chain	0.0276	0.3225	1
Echinococcus multilocularis	tubulin subunit beta	0.0276	0.3225	1
Loa Loa (eye worm)	tubulin gamma chain	0.0146	0.0583	0.1809
Echinococcus granulosus	tubulin alpha 1C chain	0.0199	0.1665	0.4094
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0276	0.3225	1
Schistosoma mansoni	tubulin subunit beta	0.0276	0.3225	0.2805
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0199	0.1665	0.5162
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0136	0.0387	0.1201
Echinococcus multilocularis	Tubulin beta 2C chain	0.0276	0.3225	1
Loa Loa (eye worm)	beta-tubulin	0.0276	0.3225	1
Echinococcus granulosus	tubulin alpha chain	0.0199	0.1665	0.4094
Giardia lamblia	Beta tubulin	0.0276	0.3225	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0276	0.3225	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0276	0.3225	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0199	0.1665	0.4094
Loa Loa (eye worm)	tubulin beta-1 chain	0.0276	0.3225	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0199	0.1665	0.4094
Echinococcus multilocularis	hypothetical protein	0.0199	0.1665	0.4094
Loa Loa (eye worm)	tubulin beta-4 chain	0.0276	0.3225	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0199	0.1665	0.5162
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Trypanosoma brucei	alpha tubulin	0.0199	0.1665	0.4094
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus multilocularis	tubulin alpha chain	0.0199	0.1665	0.4094
Echinococcus granulosus	tubulin alpha chain	0.0199	0.1665	0.4094
Trichomonas vaginalis	tubulin gamma chain, putative	0.0146	0.0583	0.1809
Schistosoma mansoni	tubulin subunit beta	0.0276	0.3225	0.2805
Echinococcus granulosus	tubulin subunit beta	0.0276	0.3225	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0146	0.0583	0.1809
Trichomonas vaginalis	tubulin alpha chain, putative	0.0276	0.3225	1
Schistosoma mansoni	alpha tubulin	0.0199	0.1665	0.1148
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Echinococcus multilocularis	beta tubulin	0.0276	0.3225	1
Echinococcus multilocularis	tubulin subunit TubB	0.0199	0.1665	0.4094
Toxoplasma gondii	beta-tubulin, putative	0.0276	0.3225	1
Leishmania major	alpha tubulin	0.0199	0.1665	0.4094
Loa Loa (eye worm)	alpha-tubulin	0.0199	0.1665	0.5162
Plasmodium falciparum	alpha tubulin 1	0.0199	0.1665	0.4094
Entamoeba histolytica	tubulin family protein	0.0276	0.3225	1
Leishmania major	beta tubulin	0.0276	0.3225	1
Schistosoma mansoni	tubulin subunit beta	0.0276	0.3225	0.2805
Leishmania major	beta tubulin	0.0276	0.3225	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0199	0.1665	0.4094
Echinococcus granulosus	tubulin alpha chain	0.0199	0.1665	0.4094
Brugia malayi	tubulin alpha-2 chain	0.0199	0.1665	0.4094
Giardia lamblia	Alpha-tubulin	0.0199	0.1665	0.4094
Echinococcus multilocularis	tubulin alpha 3 chain	0.0199	0.1665	0.4094

Activities

Activity type	Activity value	Assay description	Source	Reference
IUP (functional)	= 8.28	Intraurethral pressure (IUP) in Beagle dogs values are expressed as pseudo pA2 values.	ChEMBL.	10780916
Ki (binding)	= 0.69 nM	Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland	ChEMBL.	11384242
Ki (binding)	= 0.69 nM	In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1A	ChEMBL.	10780916
Ki (binding)	= 0.69 nM	Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland	ChEMBL.	11384242
Ki (binding)	= 0.69 nM	In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1A	ChEMBL.	10780916
Ki (binding)	= 3.83 nM	Binding affinity of the compound to rat alpha-1D adrenergic receptor expressed in LTK cells	ChEMBL.	11384242
Ki (binding)	= 3.83 nM	In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1d expressed in LTK cell	ChEMBL.	10780916
Ki (binding)	= 3.83 nM	Binding affinity of the compound to rat alpha-1D adrenergic receptor expressed in LTK cells	ChEMBL.	11384242
Ki (binding)	= 3.83 nM	In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1d expressed in LTK cell	ChEMBL.	10780916
Ki (binding)	= 35.1 nM	Binding affinity to hamster alpha-1B adrenergic receptor	ChEMBL.	11384242
Ki (binding)	= 35.1 nM	In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1b expressed in LTK cell	ChEMBL.	10780916
Ki (binding)	= 35.1 nM	Binding affinity to hamster alpha-1B adrenergic receptor	ChEMBL.	11384242
Ki (binding)	= 35.1 nM	In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1b expressed in LTK cell	ChEMBL.	10780916
pA2 (ADMET)	= 7.35	Antagonist dissociation constant in rat spleen, number of determinations => 3.	ChEMBL.	10780916
pA2 (ADMET)	= 8.96	Antagonist dissociation constant in rat vas deferens, number of determinations => 3.	ChEMBL.	10780916
pA2 (ADMET)	= 9.35000000000003	Antagonist dissociation constant in dog prostrate, number of determinations => 3.	ChEMBL.	10780916
SHR (functional)	= 4.77	Pseudo ED50 in Spontaneously Hypertensive Rat (SHR) model. Number determinations => 3.	ChEMBL.	10780916

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: CHEMBL290387
PubChem: 10368033

Bibliographic References

2 literature references were 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 58160