TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.398 | Formula: C19H19N7O5
H donors: 5 H acceptors: 8 LogP: -0.88 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N)Cc1cccnc1)NC(=O)c1ccc2c(c1)nn[nH]2
InChi: 1S/C19H19N7O5/c20-17(29)14(6-10-2-1-5-21-9-10)22-19(31)15(8-16(27)28)23-18(30)11-3-4-12-13(7-11)25-26-24-12/h1-5,7,9,14-15H,6,8H2,(H2,20,29)(H,22,31)(H,23,30)(H,27,28)(H,24,25,26)/t14-,15-/m0/s1
InChiKey: AGYZNRHTXLCKTA-GJZGRUSLSA-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	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	No 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
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cyclin dependent kinase	0.0091	0.2762	0.2387
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.0258	0.9894	1
Trichomonas vaginalis	cyclin A, putative	0.0039	0.0526	0.0466
Trypanosoma brucei	cdc2-related kinase 3	0.0091	0.2762	0.2514
Entamoeba histolytica	protein kinase, putative	0.0184	0.6732	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0246	0.9422	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0184	0.6732	0.6977
Entamoeba histolytica	cell division protein kinase 2, putative	0.0099	0.3101	0.4149
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0039	0.0526	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0526	0.0526
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.2762	0.2791
Entamoeba histolytica	protein kinase, putative	0.0184	0.6732	1
Onchocerca volvulus		0.0037	0.0471	0.3431
Echinococcus multilocularis	dual specificity	0.0111	0.3626	0.3309
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0246	0.9422	0.9422
Mycobacterium leprae	PROBABLE HYDROLASE	0.0032	0.0245	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0091	0.2762	0.2863
Schistosoma mansoni	serine/threonine protein kinase	0.0184	0.6732	0.6804
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0526	0.0526
Plasmodium vivax	serine/threonine kinase-1, putative	0.0246	0.9422	1
Brugia malayi	Protein kinase domain containing protein	0.0246	0.9422	1
Echinococcus multilocularis	dual specificity	0.0184	0.6732	0.6625
Loa Loa (eye worm)	matrixin family protein	0.0064	0.1597	0.1597
Trichomonas vaginalis	cyclins, putative	0.0039	0.0526	0.0466
Echinococcus multilocularis		0.0242	0.921	0.927
Echinococcus granulosus	cyclin dependent kinase 1	0.0091	0.2762	0.2387
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0091	0.2762	0.2514
Trypanosoma cruzi	cdc2-related kinase 3	0.0091	0.2762	0.2514
Echinococcus multilocularis	dual specificity	0.0111	0.3626	0.3309
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0246	0.9422	1
Loa Loa (eye worm)	matrixin family protein	0.0058	0.1372	0.1372
Brugia malayi	Matrixin family protein	0.0064	0.1597	0.1695
Brugia malayi	hypothetical protein	0.0123	0.415	0.4404
Loa Loa (eye worm)	hypothetical protein	0.0179	0.6521	0.6521
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0111	0.3626	0.3626
Loa Loa (eye worm)	hypothetical protein	0.0179	0.6521	0.6521
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0246	0.9422	1
Brugia malayi	Protein kinase domain containing protein	0.0184	0.6732	0.7146
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0091	0.2762	0.2387
Echinococcus granulosus	dual specificity protein kinase clk2	0.0246	0.9422	0.9496
Echinococcus granulosus	cyclin dependent kinase	0.0091	0.2762	0.2387
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0111	0.3626	0.3848
Loa Loa (eye worm)	hypothetical protein	0.0242	0.921	0.921
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0246	0.9422	0.9496
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.9422	1
Schistosoma mansoni	serine/threonine protein kinase	0.0246	0.9422	0.9523
Schistosoma mansoni	serine/threonine protein kinase	0.0111	0.3626	0.3665
Loa Loa (eye worm)	hypothetical protein	0.0086	0.255	0.255
Schistosoma mansoni	serine/threonine protein kinase	0.0246	0.9422	0.9523
Trypanosoma cruzi	cdc2-related kinase 1	0.0091	0.2762	0.2514
Entamoeba histolytica	protein kinase domain containing protein	0.0184	0.6732	1
Trichomonas vaginalis	CMGC family protein kinase	0.0111	0.3626	0.3788
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0245	0.0245
Brugia malayi	Hemopexin family protein	0.0037	0.0471	0.0499
Trichomonas vaginalis	CMGC family protein kinase	0.0111	0.3626	0.3788
Trichomonas vaginalis	CMGC family protein kinase	0.0111	0.3626	0.3788
Trichomonas vaginalis	cyclins, putative	0.0039	0.0526	0.0466
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0246	0.9422	1
Entamoeba histolytica	protein kinase, putative	0.0111	0.3626	0.4995
Brugia malayi	cell division control protein 2 homolog	0.0091	0.2762	0.2931
Trichomonas vaginalis	CMGC family protein kinase	0.0111	0.3626	0.3788
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0184	0.6732	0.6732
Trichomonas vaginalis	cyclin B, putative	0.0039	0.0526	0.0466
Onchocerca volvulus	Matrilysin homolog	0.0058	0.1372	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0184	0.6732	0.6977
Echinococcus multilocularis	cyclin dependent kinase 5	0.0091	0.2762	0.2387
Echinococcus granulosus	cyclin dependent kinase 5	0.0091	0.2762	0.2387
Trypanosoma cruzi	cdc2-related kinase 1	0.0091	0.2762	0.2514
Trypanosoma cruzi	cdc2-related kinase 3	0.0091	0.2762	0.2514
Leishmania major	protein kinase, putative	0.0246	0.9422	1
Trichomonas vaginalis	CMGC family protein kinase	0.0091	0.2762	0.2863
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0111	0.3626	0.1297
Echinococcus granulosus	cyclin dependent kinase 9	0.0058	0.1357	0.0887
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0258	0.9894	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0091	0.2762	0.2387
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0246	0.9422	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0032	0.0245	0.5
Trichomonas vaginalis	cyclins, putative	0.0039	0.0526	0.0466
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0246	0.9422	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0091	0.2762	0.2762
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0258	0.9894	1
Loa Loa (eye worm)	hypothetical protein	0.0258	0.9894	0.9894
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0111	0.3626	0.3485
Echinococcus multilocularis	cyclin dependent kinase 1	0.0091	0.2762	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0123	0.415	0.415
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.1372	1
Trichomonas vaginalis	CMGC family protein kinase	0.0111	0.3626	0.3788
Giardia lamblia	Kinase, CMGC CLK	0.0246	0.9422	1
Trichomonas vaginalis	cyclin B, putative	0.0039	0.0526	0.0466
Echinococcus granulosus	dual specificity	0.0111	0.3626	0.3309
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0184	0.6732	0.6977
Leishmania major	protein kinase, putative	0.0246	0.9422	1
Giardia lamblia	Kinase, CMGC DYRK	0.0111	0.3626	0.3485
Loa Loa (eye worm)	hypothetical protein	0.0123	0.415	0.415
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0032	0.0245	0.026
Echinococcus granulosus	cyclin dependent kinase 9	0.005	0.1018	0.0525
Echinococcus granulosus	dual specificity	0.0111	0.3626	0.3309
Echinococcus granulosus	hypothetical protein	0.0242	0.921	0.927
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0091	0.2762	0.2762
Brugia malayi	Protein kinase domain containing protein	0.0091	0.2762	0.2931
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.1018	0.1029
Schistosoma mansoni	hypothetical protein	0.0037	0.0471	0.0476
Brugia malayi	cyclin-dependent kinase 9	0.005	0.1018	0.108
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.2762	0.2791
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.2968	0.2607
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0039	0.0526	0.0558
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0246	0.9422	1
Mycobacterium ulcerans	hydrolase	0.0032	0.0245	0.5
Schistosoma mansoni	cyclin B	0.0039	0.0526	0.0531
Echinococcus granulosus	dual specificity	0.0111	0.3626	0.3309
Entamoeba histolytica	cell division protein kinase 2, putative	0.0091	0.2762	0.3603
Schistosoma mansoni	kinase	0.005	0.1018	0.1029
Trichomonas vaginalis	cyclin B, putative	0.0039	0.0526	0.0466
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0111	0.3626	0.3485
Trichomonas vaginalis	CMGC family protein kinase	0.0091	0.2762	0.2863
Trichomonas vaginalis	cyclin B, putative	0.0039	0.0526	0.0466
Echinococcus multilocularis	cyclin dependent kinase 9	0.005	0.1018	0.0525
Entamoeba histolytica	protein kinase domain containing protein	0.0111	0.3626	0.4995
Trichomonas vaginalis	CMGC family protein kinase	0.0111	0.3626	0.3788
Echinococcus granulosus	dual specificity	0.0184	0.6732	0.6625
Entamoeba histolytica	protein kinase domain containing protein	0.005	0.1018	0.0793
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0111	0.3626	0.3485
Trichomonas vaginalis	cyclins, putative	0.0039	0.0526	0.0466
Plasmodium falciparum	protein serine/threonine kinase-1	0.0246	0.9422	1
Giardia lamblia	Kinase, CMGC CDK	0.0091	0.2762	0.2514
Entamoeba histolytica	hypothetical protein	0.0184	0.6732	1
Onchocerca volvulus		0.0039	0.0526	0.3832
Echinococcus multilocularis	dual specificity	0.0111	0.3626	0.3309
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0184	0.6732	0.6977
Giardia lamblia	Kinase, CMGC CDK	0.0091	0.2762	0.2514
Echinococcus multilocularis	cyclin dependent kinase 9	0.0058	0.1357	0.0887
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.2968	0.2607
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0091	0.2762	0.2514
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0091	0.2762	0.2762
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.005	0.1018	0.1018
Trypanosoma brucei	cdc2-related kinase 1	0.0091	0.2762	0.2514

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 453 nM	Inhibitory activity against human fibroblast collagenase (MMP-1)	ChEMBL.	No reference
IC50 (binding)	= 453 nM	Inhibitory activity against human fibroblast collagenase (MMP-1)	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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 83312