TDR Targets

Basic information

Technical information

TDR Targets ID: 1505709
Name: 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6 -ethyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3 -carboxamide hydrochloride
MW: 448.923 | Formula: C20H21ClN4O4S
H donors: 2 H acceptors: 4 LogP: 2.32 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCc2c(C1)sc(c2C(=O)N)NC(=O)CN1C(=O)c2c(C1=O)cccc2.Cl
InChi: 1S/C20H20N4O4S.ClH/c1-2-23-8-7-13-14(9-23)29-18(16(13)17(21)26)22-15(25)10-24-19(27)11-5-3-4-6-12(11)20(24)28;/h3-6H,2,7-10H2,1H3,(H2,21,26)(H,22,25);1H
InChiKey: PYTLCKJAGXMBIF-UHFFFAOYSA-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

2-[[2-(1,3-dioxoisoindolin-2-yl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide hydrochloride
2-[[2-(1,3-dioxo-2-isoindolinyl)-1-oxoethyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide hydrochloride
6-ethyl-2-[(2-phthalimidoacetyl)amino]-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide hydrochloride
2-[2-(1,3-dioxoisoindol-2-yl)ethanoylamino]-6-ethyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide hydrochloride
MLS000419154
SMR000319803

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	neuropeptide s receptor	0.0451	0.4604	0.4761
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0487	0.5015	1
Echinococcus multilocularis	tankyrase	0.0066	0.0217	0.0121
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.035	0.3447	0.4748
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0366	0.3638	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0167	0.0099
Brugia malayi	RNA binding protein	0.0061	0.0167	0.0174
Echinococcus multilocularis	geminin	0.0205	0.1797	0.1717
Echinococcus granulosus	tankyrase	0.0066	0.0217	0.0127
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0097	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0675	0.7154	1
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0366	0.3638	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.1797	0.1879
Trichomonas vaginalis	glutaminase, putative	0.0288	0.2745	0.7389
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0887	0.9565	1
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0487	0.5015	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0097	0.0101
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0366	0.3638	0.5
Brugia malayi	glutaminase DH11.1	0.0288	0.2745	0.2869
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0887	0.9565	1
Brugia malayi	hypothetical protein	0.0229	0.2075	0.217
Onchocerca volvulus	Tankyrase homolog	0.0066	0.0217	0.2759
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0167	0.0174
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0366	0.3638	0.5
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0276	0.2604	0.2648
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0887	0.9565	0.9561
Echinococcus granulosus	poly adp ribose polymerase 2	0.0487	0.5015	0.5195
Echinococcus granulosus	geminin	0.0205	0.1797	0.1796
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0138	0.1036	0.0992
Leishmania major	DNA repair protein, putative	0.0116	0.0787	0.5
Brugia malayi	TAR-binding protein	0.0061	0.0167	0.0174
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0487	0.5015	0.4967
Entamoeba histolytica	hypothetical protein	0.0138	0.1036	0.0877
Brugia malayi	Tnks protein	0.0066	0.0217	0.0227
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0167	0.007
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0097	0.0101
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0167	0.0174
Brugia malayi	WGR domain containing protein	0.0887	0.9565	1
Leishmania major	hypothetical protein, conserved	0.0116	0.0787	0.5
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0922	0.996	1
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0422	0.4267	0.4461
Onchocerca volvulus	DNA ligase 3 homolog	0.0116	0.0787	1
Echinococcus granulosus	WGR domain containing protein	0.0276	0.2604	0.2648
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0097	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0787	0.0977
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0167	0.0174
Loa Loa (eye worm)	glutaminase 2	0.0288	0.2745	0.3752
Schistosoma mansoni	glutaminase	0.0288	0.2745	0.2869
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0366	0.3638	1
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0487	0.5015	0.5244
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.2075	0.209
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0167	0.0174
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0138	0.1036	0.0992
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.2075	0.1998
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0491	0.5056	0.7027
Echinococcus multilocularis	poly (ADP ribose) polymerase	0.0204	0.1785	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0487	0.5015	0.697
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0167	0.0099
Schistosoma mansoni	hypothetical protein	0.0205	0.1797	0.1879
Brugia malayi	WGR domain containing protein	0.0487	0.5015	0.5244
Echinococcus multilocularis	neuropeptide receptor A26	0.0451	0.4604	0.4552
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0887	0.9565	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0366	0.3638	1
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0366	0.3638	0.5
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0138	0.1036	0.0992
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0167	0.0074
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0167	0.0174
Brugia malayi	follicle stimulating hormone receptor	0.0491	0.5056	0.5286
Loa Loa (eye worm)	hypothetical protein	0.0229	0.2075	0.2803
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0167	0.0099
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0487	0.5015	1
Loa Loa (eye worm)	tnks protein	0.0066	0.0217	0.017
Echinococcus multilocularis	neuropeptide s receptor	0.0451	0.4604	0.4552
Trichomonas vaginalis	hypothetical protein	0.0366	0.3638	1
Schistosoma mansoni	tankyrase	0.0066	0.0217	0.0227
Loa Loa (eye worm)	glutaminase	0.0288	0.2745	0.3752
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0167	0.0174
Echinococcus granulosus	neuropeptide receptor A26	0.0451	0.4604	0.4761

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.9953 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.0596 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8048 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1728020

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1505709