TDR Targets

Basic information

Technical information

TDR Targets ID: 340425
Name: 2-(carbamoylamino)-5-(2-cyclopropylethynyl)th iophene-3-carboxamide
MW: 249.289 | Formula: C11H11N3O2S
H donors: 3 H acceptors: 2 LogP: 1.31 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)Nc1sc(cc1C(=O)N)C#CC1CC1
InChi: 1S/C11H11N3O2S/c12-9(15)8-5-7(4-3-6-1-2-6)17-10(8)14-11(13)16/h5-6H,1-2H2,(H2,12,15)(H3,13,14,16)
InChiKey: KMOKNYYFGYTOIL-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

5-(2-cyclopropylethynyl)-2-ureido-thiophene-3-carboxamide
5-(2-cyclopropylethynyl)-2-ureido-3-thiophenecarboxamide
2-(aminocarbonylamino)-5-(2-cyclopropylethynyl)thiophene-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	AUR protein kinase	0.0111	0.3262	0.3262
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0017	0.0276	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0017	0.0276	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0546	0.0278
Brugia malayi	serine/threonine-protein kinase 6	0.0111	0.3262	0.3071
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Echinococcus multilocularis	Serine:threonine protein kinase PLK4	0.011	0.3242	0.3051
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0017	0.0276	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0017	0.0276	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0495	0.0495
Echinococcus multilocularis	roundabout 2	0.0029	0.0662	0.0398
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0017	0.0276	0.5
Echinococcus multilocularis	aurora kinase A	0.0111	0.3262	0.3071
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0111	0.3262	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0017	0.0276	0.5
Trypanosoma cruzi	aurora B kinase, putative	0.0111	0.3262	0.3071
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0017	0.0276	0.5
Echinococcus granulosus	aurora kinase A	0.0111	0.3262	0.3071
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0495	0.0495
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0017	0.0276	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0662	0.0662
Mycobacterium leprae	putative cytochrome p450	0.0017	0.0276	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.0024	0.0495	0.0226
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0017	0.0276	0.5
Leishmania major	cytochrome p450-like protein	0.0026	0.0546	0.0278
Leishmania major	protein kinase, putative	0.0111	0.3262	0.3071
Loa Loa (eye worm)	AUR protein kinase	0.0111	0.3262	0.3262
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0495	0.0495
Echinococcus multilocularis	Immunoglobulin	0.0024	0.0495	0.0226
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0017	0.0276	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0017	0.0276	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.0546	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0495	0.0495
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0111	0.3262	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0163	0.4919	0.4775
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0546	0.0278
Trichomonas vaginalis	CAMK family protein kinase	0.0137	0.411	0.1258
Echinococcus granulosus	defective proboscis extension response	0.0024	0.0495	0.0226
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0024	0.0495	0.0226
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0163	0.4919	0.4919
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0322	1	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0322	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0027	0.0589	0.0322
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0017	0.0276	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0017	0.0276	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0322	1	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0017	0.0276	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0024	0.0495	0.0226
Echinococcus granulosus	roundabout 2	0.0029	0.0662	0.0398
Schistosoma mansoni	protein kinase	0.0111	0.3262	0.3071
Schistosoma mansoni	kinase	0.0295	0.9132	0.9108
Echinococcus granulosus	Immunoglobulin	0.0024	0.0495	0.0226
Schistosoma mansoni	cell adhesion molecule	0.0027	0.0589	0.0322
Toxoplasma gondii	aurora kinase	0.0111	0.3262	1
Echinococcus multilocularis	Immunoglobulin	0.0024	0.0495	0.0226
Echinococcus granulosus	twitchin	0.0029	0.0647	0.0382
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0111	0.3262	0.3071
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0017	0.0276	0.5
Trypanosoma brucei	aurora B kinase	0.0111	0.3262	0.3071
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0546	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0662	0.0662
Trichomonas vaginalis	CAMK family protein kinase	0.0137	0.411	0.1258
Trypanosoma brucei	polo-like protein kinase	0.0322	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0017	0.0276	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Brugia malayi	hypothetical protein	0.0024	0.0495	0.0226
Echinococcus multilocularis	neuroglian	0.0026	0.0569	0.0301
Brugia malayi	serine/threonine kinase 12	0.0111	0.3262	0.3071
Loa Loa (eye worm)	cytochrome P450	0.0017	0.0276	0.0276
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0322	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0546	0.0546
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0546	0.0546
Schistosoma mansoni	serine/threonine protein kinase	0.0111	0.3262	0.3071
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0546	0.0278
Giardia lamblia	Kinase, PLK	0.0322	1	1
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0111	0.3262	0.3071
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0589	0.0589
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0495	0.0495
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0024	0.0495	0.0226
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0322	1	1
Schistosoma mansoni	nephrin	0.0026	0.0569	0.0301
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0017	0.0276	0.5
Echinococcus granulosus	Serine:threonine protein kinase PLK4	0.011	0.3242	0.3051
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0495	0.0495
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.0546	0.0546
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0024	0.0495	0.0226
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Brugia malayi	Cytochrome P450 family protein	0.0054	0.1454	0.1211
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.0546	1
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0.0276	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0017	0.0276	0.5
Schistosoma mansoni	vesicular amine transporter	0.0024	0.0495	0.0226
Loa Loa (eye worm)	cytochrome P450 family protein	0.0054	0.1454	0.1454
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0322	1	1
Brugia malayi	serine/threonine protein kinase 6	0.0111	0.3262	0.3071
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0322	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0017	0.0276	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0322	1	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0322	1	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0017	0.0276	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0322	1	1
Echinococcus granulosus	neuroglian	0.0026	0.0569	0.0301
Onchocerca volvulus	Tyrosine kinase homolog	0.0138	0.4133	0.0238
Loa Loa (eye worm)	AUR protein kinase	0.0111	0.3262	0.3262

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.58	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	ChEMBL.	23501112
IC50 (binding)	= 0.273 uM	Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments	ChEMBL.	15911271
IC50 (binding)	= 0.273 uM	Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments	ChEMBL.	15911271
IC50 (functional)	= 3.06 uM	Inhibitory concentration of the compound against interleukin-8 production in rheumatoid arthritis-derived synovial fibroblasts (RASFs) from 2 experiments	ChEMBL.	15911271
LC50 (functional)	> 30 uM	Lethal concentration towards rheumatoid arthritis-derived synovial fibroblasts using Alamar Blue reagent	ChEMBL.	15911271
Ratio (functional)	= 11	Ratio of inhibitory concentration of rheumatoid arthritis-derived synovial fibroblasts to human recombinant I-kappa-B-kinase 2	ChEMBL.	15911271
Ratio (functional)	= 11	Ratio of inhibitory concentration of rheumatoid arthritis-derived synovial fibroblasts to human recombinant I-kappa-B-kinase 2	ChEMBL.	15911271

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: CHEMBL194110
PubChem: 25137997

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 340425