TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 476.567 | Formula: C27H32N4O4
H donors: 4 H acceptors: 5 LogP: 4.4 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1nc2c([nH]1)cccc2)Cc1ccccc1)CC(C)C)C(=O)NO
InChi: 1S/C27H32N4O4/c1-4-10-19(27(34)31-35)20(15-17(2)3)26(33)30-23(16-18-11-6-5-7-12-18)24(32)25-28-21-13-8-9-14-22(21)29-25/h4-9,11-14,17,19-20,23,35H,1,10,15-16H2,2-3H3,(H,28,29)(H,30,33)(H,31,34)/t19-,20+,23-/m0/s1
InChiKey: IZXYSBTXZXSNBA-MZKRTTBSSA-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	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 7 (matrilysin, uterine)	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 7 (matrilysin, uterine)	267 aa	234 aa	41.0 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
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
Schistosoma mansoni	hypothetical protein	0.0104	0.0502	0.0446
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0437
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0346	0.4014	0.8341
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.036	0.4225	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0496
Onchocerca volvulus		0.0272	0.2939	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0132	0.091	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.2397	0.2397
Onchocerca volvulus	Matrilysin homolog	0.0241	0.2493	0.8171
Brugia malayi	Peptidase family M1 containing protein	0.0272	0.2939	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0106	0.0522	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0564	0.0564
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0106	0.0522	0.5
Onchocerca volvulus	Matrilysin homolog	0.0109	0.0564	0.0257
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0346	0.4014	0.946
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0106	0.0522	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0328	0.0328
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0106	0.0522	0.0496
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.017	0.1457	0.2897
Brugia malayi	Matrixin family protein	0.0109	0.0564	0.0905
Echinococcus multilocularis	adam 17 protease	0.036	0.4225	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0132	0.091	0.2227
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0437
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0437
Trypanosoma cruzi	aminopeptidase, putative	0.0106	0.0522	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0564	0.0564
Brugia malayi	Matrixin family protein	0.0213	0.2086	0.6731
Toxoplasma gondii	peptidase family M13 protein	0.0093	0.0328	0.5
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0226	0.2271	0.4986
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0252	0.2655	0.597
Mycobacterium ulcerans	hydrolase	0.0132	0.091	1
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0106	0.0522	0.5
Echinococcus granulosus	aminopeptidase N	0.0272	0.2939	0.5908
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.017	0.1457	0.2554
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0496
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0226	0.2271	0.4397
Trypanosoma brucei	Aminopeptidase M1, putative	0.0106	0.0522	0.5
Brugia malayi	Hemopexin family protein	0.0104	0.0502	0.0665
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0564	0.0564
Echinococcus multilocularis	aminopeptidase N	0.0272	0.2939	0.67
Brugia malayi	Matrixin family protein	0.0109	0.0564	0.0905
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0106	0.0522	0.5
Brugia malayi	Peptidase family M1 containing protein	0.0106	0.0522	0.074
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0437
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0106	0.0522	0.0496
Loa Loa (eye worm)	matrixin family protein	0.0241	0.2493	0.2493
Loa Loa (eye worm)	matrixin family protein	0.0213	0.2086	0.2086
Onchocerca volvulus		0.0106	0.0522	0.0081
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.017	0.1457	0.4324
Brugia malayi	hypothetical protein	0.0106	0.0522	0.074
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0106	0.0522	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0252	0.2655	0.597
Entamoeba histolytica	aminopeptidase, putative	0.0106	0.0522	0.5
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.017	0.1457	0.2897
Loa Loa (eye worm)	hypothetical protein	0.0132	0.091	0.091
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0203	0.194	0.194
Onchocerca volvulus		0.0109	0.0564	0.0257
Trypanosoma brucei	Aminopeptidase M1, putative	0.0106	0.0522	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0106	0.0522	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0109	0.0564	0.0606
Echinococcus granulosus	adam 17 protease	0.0396	0.4747	1
Brugia malayi	Matrixin family protein	0.0109	0.0564	0.0905
Mycobacterium ulcerans	aminopeptidase N PepN	0.0106	0.0522	0.3325
Mycobacterium leprae	PROBABLE HYDROLASE	0.0132	0.091	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0328	0.0328
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0106	0.0522	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0328	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1398	0.1398
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0241	0.2493	0.8171
Loa Loa (eye worm)	matrix metalloproteinase	0.0109	0.0564	0.0564
Loa Loa (eye worm)	aminopeptidase N	0.0106	0.0522	0.0522
Brugia malayi	Matrixin family protein	0.0109	0.0564	0.0905
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0106	0.0522	0.0496
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0252	0.2655	0.5264

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 54 nM	In vitro inhibitory activity against human recombinant matrix metalloproteinase 3	ChEMBL.	9873712
IC50 (binding)	= 54 nM	In vitro inhibitory activity against human recombinant matrix metalloproteinase 3	ChEMBL.	9873712
IC50 (binding)	= 68 nM	In vitro inhibitory activity against human recombinant matrix metalloproteinase 7	ChEMBL.	9873712
IC50 (binding)	= 68 nM	In vitro inhibitory activity against human recombinant matrix metalloproteinase 7	ChEMBL.	9873712
IC50 (binding)	= 110 nM	In vitro inhibitory activity against matrix metalloproteinase 2 isolated from human HT-1080 fibrosarcoma cells induced with TNF	ChEMBL.	9873712
IC50 (binding)	= 110 nM	In vitro inhibitory activity against matrix metalloproteinase 2 isolated from human HT-1080 fibrosarcoma cells induced with TNF	ChEMBL.	9873712
IC50 (binding)	= 180 nM	In vitro inhibitory activity against matrix metalloproteinase 1 isolated from the culture medium of human skin fibroblasts induced with PMA	ChEMBL.	9873712
IC50 (binding)	= 180 nM	In vitro inhibitory activity against matrix metalloproteinase 1 isolated from the culture medium of human skin fibroblasts induced with PMA	ChEMBL.	9873712

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: CHEMBL109246

Bibliographic References

1 literature reference was 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 183465