TDR Targets

Basic information

Technical information

TDR Targets ID: 90234
Name: (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c ]pyridin-3-yl)-(4-chlorophenyl)methanone
MW: 382.906 | Formula: C21H19ClN2OS
H donors: 1 H acceptors: 1 LogP: 5.18 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1
InChi: 1S/C21H19ClN2OS/c22-16-8-6-15(7-9-16)20(25)19-17-10-11-24(13-18(17)26-21(19)23)12-14-4-2-1-3-5-14/h1-9H,10-13,23H2
InChiKey: LUEXTQZEWNFRIZ-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

[2-azanyl-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
HTS 08120
IDI1_001377
Maybridge2_000337
Oprea1_557873

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A1 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 mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.1197	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.1197	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.1197	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.1197	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.1197	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1197	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	1	1
Loa Loa (eye worm)	RNA binding protein	0.0062	1	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.1197	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.1197	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.1197	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	1	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.1197	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.1197	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1197	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.1197	0.5
Trypanosoma brucei	unspecified product	0.0019	0.1197	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Echinococcus granulosus	tar DNA binding protein	0.0062	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1197	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1197	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	1	1
Brugia malayi	TAR-binding protein	0.0062	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1197	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1197	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1197	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.1197	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.1197	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0062	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1197	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 32.6 %	Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as [125I]-ABA-receptor-G protein ternary complex remaining after 10 mins of radioligand dissociation at 50 uM by dissociation kinetic binding assay	ChEMBL.	19751980
Antagonism (functional)	= 60.9 %	Antagonistic activity expressed as percent displacement of 0.4 nM of [3H]-DPCPX from adenosine A1 receptors in rat brain cortex membranes at 10 uM	ChEMBL.	10479294
Antagonism (functional)	= 60.9 %	Antagonistic activity expressed as percent displacement of 0.4 nM of [3H]-DPCPX from adenosine A1 receptors in rat brain cortex membranes at 10 uM	ChEMBL.	10479294
EC50 (binding)	= 11.3 uM	Enhanced 0.5 nM [3H]-CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA	ChEMBL.	10479294
EC50 (binding)	= 11.3 uM	Enhanced 0.5 nM [3H]-CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA	ChEMBL.	10479294
EC50 (binding)	> 20 uM	Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay	ChEMBL.	19751980
Enhancement (binding)	= 132.4 %	Enhancing activity at 10 microM PD 81,723 (100%) at Adenosine A1 receptor in rat brain cortex membranes	ChEMBL.	10479294
Enhancement (binding)	= 132.4 %	Enhancing activity at 10 microM PD 81,723 (100%) at Adenosine A1 receptor in rat brain cortex membranes	ChEMBL.	10479294
Response (functional)	0 %	Percentage of response to 10 microM of PD81723 on CHO cells expressing the cloned human A1-adenosine receptor at 1 microM; An increase of cAmp content of cells	ChEMBL.	10987425
Response (functional)	0 %	Percentage of response to 10 uM of PD81723 on CHO cells expressing the cloned human A1-adenosine receptor at 10 microM; An increase of cAmp content of cells	ChEMBL.	10987425
Response (functional)	< 5 %	Percentage of response to 10 microM of PD81723 on CHO cells expressing the cloned human A1-adenosine receptor at 0.1 microM.	ChEMBL.	10987425
Response (functional)	< 5 %	Percentage of response to 10 microM of PD81723 on CHO cells expressing the cloned human A1-adenosine receptor at 0.1 microM.	ChEMBL.	10987425

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: CHEMBL303124
PubChem: 2814020

Bibliographic References

3 literature references were collected for this gene.

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Detailed information for compound 90234