TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 262.327 | Formula: C13H14N2O2S
H donors: 2 H acceptors: 1 LogP: 2.97 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)N
InChi: 1S/C13H14N2O2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,14-15H2,1H3
InChiKey: ZRXWNOGVCDTEHB-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase C, iota	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	Get druggable targets OG5_131830	All targets in OG5_131830
Schistosoma mansoni	atypical protein kinase C	Get druggable targets OG5_131830	All targets in OG5_131830
Echinococcus multilocularis	protein kinase c iota type	Get druggable targets OG5_131830	All targets in OG5_131830
Brugia malayi	protein kinase C3,putative	Get druggable targets OG5_131830	All targets in OG5_131830
Echinococcus granulosus	protein kinase c iota type	Get druggable targets OG5_131830	All targets in OG5_131830
Schistosoma japonicum	ko:K06069 atypical protein kinase C, putative	Get druggable targets OG5_131830	All targets in OG5_131830

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
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0052	0.3769	0.5
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0052	0.3769	1
Brugia malayi	protein kinase C3,putative	0.0107	0.8511	1
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0052	0.3769	0.5
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.001	0.0239	0.0261
Loa Loa (eye worm)	AGC/PKN protein kinase	0.001	0.0239	0.0261
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0052	0.3769	0.5
Brugia malayi	cytochrome P450	0.0052	0.3769	0.4428
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0052	0.3769	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0018	0.0863	0.0944
Brugia malayi	Protein kinase domain containing protein	0.001	0.0239	0.028
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0052	0.3769	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0052	0.3769	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0052	0.3769	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0052	0.3769	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0052	0.3769	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Entamoeba histolytica	protein kinase, putative	0.001	0.0239	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.001	0.0239	0.0261
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0052	0.3769	0.5
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0052	0.3769	0.5
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.001	0.0239	0.0261
Brugia malayi	protein kinase C II.	0.0018	0.0863	0.1014
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0052	0.3769	0.5
Brugia malayi	Hr1 repeat family protein	0.001	0.0239	0.028
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0052	0.3769	0.5
Brugia malayi	Protein kinase domain containing protein	0.001	0.0239	0.028
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0052	0.3769	0.5
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0052	0.3769	0.5
Schistosoma mansoni	cytochrome P450	0.0052	0.3769	0.3617
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0052	0.3769	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.001	0.0239	0.0261
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Echinococcus multilocularis	protein kinase c iota type	0.0117	0.9375	1
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0052	0.3769	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Schistosoma mansoni	serine/threonine protein kinase	0.0018	0.0863	0.0639
Schistosoma mansoni	hypothetical protein	0.0052	0.3769	0.3617
Leishmania major	cytochrome p450-like protein	0.0052	0.3769	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.001	0.0239	0.028
Brugia malayi	Cytochrome P450 family protein	0.0052	0.3769	0.4428
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0052	0.3769	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0052	0.3769	0.5
Entamoeba histolytica	protein kinase, putative	0.001	0.0239	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0052	0.3769	0.5
Leishmania major	cytochrome p450-like protein	0.0052	0.3769	0.5
Echinococcus granulosus	protein kinase c iota type	0.0117	0.9375	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0052	0.3769	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0052	0.3769	0.4125
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0052	0.3769	0.5
Echinococcus multilocularis		0.0052	0.3769	0.3864
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0052	0.3769	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0018	0.0863	0.0683
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0052	0.3769	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.001	0.0239	0.0261
Trypanosoma cruzi	cytochrome P450, putative	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0052	0.3769	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0052	0.3769	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0018	0.0863	0.0683
Entamoeba histolytica	protein kinase, putative	0.001	0.0239	0.5
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0052	0.3769	0.5
Brugia malayi	Protein kinase domain containing protein	0.001	0.0239	0.028
Loa Loa (eye worm)	cytochrome P450 family protein	0.0052	0.3769	0.4125
Entamoeba histolytica	protein kinase, putative	0.001	0.0239	0.5
Onchocerca volvulus		0.0008	0	0.5
Mycobacterium leprae	putative cytochrome p450	0.0052	0.3769	0.5
Brugia malayi	Cytochrome P450 family protein	0.0052	0.3769	0.4428
Loa Loa (eye worm)	hypothetical protein	0.001	0.0239	0.0261
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0052	0.3769	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0052	0.3769	1
Schistosoma mansoni	serine/threonine protein kinase	0.0018	0.0863	0.0639
Schistosoma mansoni	serine/threonine protein kinase	0.0018	0.0863	0.0639
Mycobacterium leprae	Conserved hypothetical protein	0.0052	0.3769	0.5
Leishmania major	cytochrome p450-like protein	0.0052	0.3769	0.5
Brugia malayi	Cytochrome P450 family protein	0.0052	0.3769	0.4428
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0052	0.3769	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0018	0.0863	0.0683
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0052	0.3769	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0052	0.3769	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0052	0.3769	0.4125
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0052	0.3769	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0052	0.3769	0.3864
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0052	0.3769	0.5
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0114	0.9136	1
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0052	0.3769	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0018	0.0863	0.0683
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0052	0.3769	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0052	0.3769	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.001	0.0239	0.0261
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0052	0.3769	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0052	0.3769	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0052	0.3769	0.5
Loa Loa (eye worm)	cytochrome P450	0.0052	0.3769	0.4125
Loa Loa (eye worm)	cytochrome P450 family protein	0.0052	0.3769	0.4125
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Brugia malayi	Cytochrome P450 family protein	0.0052	0.3769	0.4428
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0239	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0052	0.3769	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.001 uM	Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay	ChEMBL.	23566515
IC50 (binding)	= 2000 nM	BindingDB_Patents: Luminescence-Based Kinase Assay. IC50 values were determined using an in vitro luminescence-based kinase assay against aPKC¿ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKC¿l-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKC¿, 10 µM CREBtide, and 10 µM ATP. In PKC¿ kinase activity assays using 30 µM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.	ChEMBL.	No reference
IC50 (binding)	= 2000 nM	BindingDB_Patents: Luminescence-Based Kinase Assay. IC50 values were determined using an in vitro luminescence-based kinase assay against aPKC¿ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKC¿l-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKC¿, 10 µM CREBtide, and 10 µM ATP. In PKC¿ kinase activity assays using 30 µM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.	ChEMBL.	No reference
IC50 (binding)	= 2 uM	Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay	ChEMBL.	23566515
Inhibition (binding)	= 72 %	Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation at 0.1 uM incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay relative to control	ChEMBL.	23566515
Inhibition (binding)	= 100 %	Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate at 30 uM incubated for 1 hr measured every 2.5 mins by ADP Quest assay relative to control	ChEMBL.	23566515

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: CHEMBL2393447

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1782458