TDR Targets

Basic information

Technical information

TDR Targets ID: 797577
Name: 2-acetamido-N-(4-methoxyphenyl)-5,6,7,8-tetra hydro-4H-cyclohepta[d]thiophene-3-carboxamide
MW: 358.455 | Formula: C19H22N2O3S
H donors: 2 H acceptors: 2 LogP: 4.24 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)c1c(NC(=O)C)sc2c1CCCCC2
InChi: 1S/C19H22N2O3S/c1-12(22)20-19-17(15-6-4-3-5-7-16(15)25-19)18(23)21-13-8-10-14(24-2)11-9-13/h8-11H,3-7H2,1-2H3,(H,20,22)(H,21,23)
InChiKey: QZPWLKSCVCPYBJ-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

Oprea1_877121
ZINC00837672
EU-0052414
Oprea1_565600
ST015863

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
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1015	0.0859
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1015	0.1927
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0712	0.0552
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1015	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2993	0.2872
Brugia malayi	Troponin family protein	0.0105	0.517	0.5086
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.4552	0.5394
Brugia malayi	Troponin T	0.0063	0.2993	0.2872
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0699
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1015	1
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0699
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.017	0.0546
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.017	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0712	0.0552
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0699
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.061	0.0541
Schistosoma mansoni	troponin I	0.0105	0.517	0.7953
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.1015	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.017	0.0546
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2317	0.2184
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0664	0.6071
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.1015	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1015	0.2229
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0167	0.8293	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.1015	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.017	0.0546
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.061	0.0447
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.017	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1015	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.517	0.5086
Schistosoma mansoni	troponin I	0.0105	0.517	0.7953
Loa Loa (eye worm)	troponin	0.0063	0.2993	0.2872
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.4552	1
Giardia lamblia	Kinase, PLK	0.0093	0.4552	0.5
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.4552	1
Schistosoma mansoni	kinase	0.0047	0.2225	0.3268
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0712	1
Schistosoma mansoni	hypothetical protein	0.0105	0.517	0.7953
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.4552	0.5394
Echinococcus multilocularis	troponin i	0.0105	0.517	0.6155
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0664	0.6071
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0712	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0664	0.6071
Echinococcus granulosus	troponin i	0.0105	0.517	0.6155
Onchocerca volvulus		0.0024	0.1015	0.1343
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1015	0.0859
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.017	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.017	0.0546
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0.017	0.0374
Schistosoma mansoni	troponin I	0.0105	0.517	0.7953
Schistosoma mansoni	troponin I	0.0105	0.517	0.7953
Brugia malayi	hypothetical protein	0.0063	0.2993	0.2872
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.061	0.0447
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.017	0.0546
Brugia malayi	Troponin T	0.0063	0.2993	0.2872
Echinococcus multilocularis	GPCR, family 2	0.0016	0.061	0.0541
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0664	0.6071
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.4552	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.517	0.5086
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.017	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0712	0.0552
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0093	0.4552	0.697
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.017	0.0546
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0712	1
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.017	0.0374
Loa Loa (eye worm)	troponin T	0.0063	0.2993	0.2872
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.061	0.0447
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0712	0.6617
Brugia malayi	Troponin I	0.0105	0.517	0.5086
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0007	0.017	0.239
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.4552	0.4458
Mycobacterium ulcerans	hypothetical protein	0.0024	0.1015	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1015	0.0859
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0131	0.6456	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0712	0.0552
Schistosoma mansoni	hypothetical protein	0.0034	0.1527	0.2158
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.017	0.0546
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1527	0.138
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.2162	0.4546
Loa Loa (eye worm)	hypothetical protein	0.0016	0.061	0.0447
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.017	0.0374
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.017	0.5
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1015	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1527	0.138
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1015	0.0859
Trypanosoma brucei	polo-like protein kinase	0.0093	0.4552	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.2162	0.4546
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.017	0.0374
Onchocerca volvulus	Troponin I homolog	0.0105	0.517	0.7953
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.1015	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.017	0.0374
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.017	0.0374
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.1015	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.1015	1
Schistosoma mansoni	troponin t invertebrate	0.0131	0.6456	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0167	0.8293	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.4552	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1015	0.2229
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.061	0.0541
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1015	1
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0699
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.4552	0.4458
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.017	0.0374
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1015	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.1015	0.1927
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1015	0.0859
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.017	0.0374
Echinococcus multilocularis	oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22	0.0131	0.6456	0.7739
Echinococcus granulosus	GPCR family 2	0.0016	0.061	0.0541
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Brugia malayi	Troponin T	0.0063	0.2993	0.2872
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0712	0.0552
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1015	0.1927
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0712	0.6421
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4552	1
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0063	0.2993	0.449
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.017	0.0546
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1015	0.2229
Echinococcus granulosus	oncosphere protein Tso22e	0.0131	0.6456	0.7739
Loa Loa (eye worm)	troponin I	0.0105	0.517	0.5086
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.4552	0.697
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2317	0.2184
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.017	0.0374
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.017	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 50 uM	Cytotoxicity against human THP1 cells	ChEMBL.	No reference
EC50 (functional)	> 50 uM	Antileishmanial activity against promastigote stage of Leishmania donovani MHOM/ET/67/HU3 assessed as parasite viability after 48 hrs by resazurin dye-based assay	ChEMBL.	No reference
EC50 (functional)	> 50 uM	Antileishmanial activity against amastigote stage of Leishmania donovani MHOM/ET/67/HU3 infected in human THP1 cells assessed as parasite clearance after 3 days by Draq5 staining-based confocal microscopic analysis	ChEMBL.	No reference

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: CHEMBL3134592
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 797577