TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 513.627 | Formula: C31H35N3O4
H donors: 2 H acceptors: 3 LogP: 3.16 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCC(CC1)NC(=O)c1ccc(cc1)Oc1ccc(cc1)C#C[C@]1(O)CN2CCC1CC2)C1CC1
InChi: 1S/C31H35N3O4/c35-29(32-26-14-19-34(20-15-26)30(36)24-3-4-24)23-5-9-28(10-6-23)38-27-7-1-22(2-8-27)11-16-31(37)21-33-17-12-25(31)13-18-33/h1-2,5-10,24-26,37H,3-4,12-15,17-21H2,(H,32,35)/t31-/m0/s1
InChiKey: LIYRHLZYJZBQCM-HKBQPEDESA-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 12 (macrophage elastase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Brugia malayi	Matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Get druggable targets OG5_129064	All targets in OG5_129064
Onchocerca volvulus	Matrilysin homolog	Get druggable targets OG5_129064	All targets in OG5_129064

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 13 (collagenase 3)	471 aa	448 aa	34.1 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 12 (macrophage elastase)	470 aa	467 aa	32.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0047	0.0478	0.2344
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0019	0.0069	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0488	0.0948
Onchocerca volvulus		0.0164	0.2191	0.4472
Brugia malayi	MH2 domain containing protein	0.0088	0.1082	0.2099
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0599	0.8544	0.8544
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0174	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1484	0.2881
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0508	0.7211	0.7211
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0037	0.0331	0.0643
Onchocerca volvulus	Matrilysin homolog	0.0116	0.1484	0.2983
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0057	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0057	0.0111
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0024	0.0046
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0019	0.0069	0.0069
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0048	0.0488	0.1773
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Brugia malayi	nuclear hormone receptor	0.0019	0.0069	0.0134
Echinococcus granulosus	calpain A	0.005	0.0524	0.0524
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0037	0.0331	0.0643
Loa Loa (eye worm)	calpain family protein 1	0.0033	0.0281	0.0546
Loa Loa (eye worm)	steroid hormone receptor	0.0019	0.0069	0.0134
Onchocerca volvulus		0.0033	0.0281	0.0448
Schistosoma mansoni	retinoic acid receptor RXR	0.0019	0.0069	0.025
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0024	0.4165
Loa Loa (eye worm)	matrix metalloproteinase	0.0116	0.1484	0.2881
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0057	0.0111
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0019	0.0069	0.025
Echinococcus multilocularis	FTZ F1 alpha	0.0019	0.0069	0.0069
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0019	0.0069	0.025
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0047	0.0478	0.2484
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0019	0.0069	0.025
Loa Loa (eye worm)	hypothetical protein	0.0305	0.4252	0.8254
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0024	0.0046
Schistosoma mansoni	hypothetical protein	0.0164	0.2191	0.7955
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Schistosoma mansoni	RAR-like nuclear receptor	0.0019	0.0069	0.025
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0141	0.1853	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0057	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0019	0.0069	0.025
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0019	0.0069	0.0069
Mycobacterium ulcerans	hydrolase	0.0141	0.1853	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0024	0.0046
Loa Loa (eye worm)	CYP4Cod1	0.0016	0.0024	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2754	0.5346
Brugia malayi	Matrixin family protein	0.0367	0.5152	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0057	0.0057
Brugia malayi	latrophilin 2 splice variant baaae	0.0025	0.0161	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0281	0.0546
Brugia malayi	calpain family protein 1	0.0048	0.0488	0.0948
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0037	0.0331	0.0643
Echinococcus granulosus	ecdysone induced protein 78C	0.0019	0.0069	0.0069
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0019	0.0069	0.0069
Echinococcus multilocularis	neuropeptide receptor A26	0.0699	1	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0141	0.1853	0.5
Leishmania major	cytochrome p450-like protein	0.0016	0.0024	0.05
Brugia malayi	Matrixin family protein	0.0116	0.1484	0.2881
Onchocerca volvulus	Bile acid receptor homolog	0.0305	0.4252	0.8817
Brugia malayi	Hemopexin family protein	0.0164	0.2191	0.4253
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0019	0.0069	0.0134
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0019	0.0069	0.0134
Brugia malayi	nuclear receptor NHR-88	0.0019	0.0069	0.0134
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0019	0.0069	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0488	0.0948
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0203	0.2754	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0047	0.0478	0.0478
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0019	0.0069	0.0134
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.005	0.0524	0.1902
Loa Loa (eye worm)	matrixin family protein	0.0257	0.3544	0.6879
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0019	0.0069	0.0134
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.1254	0.4552
Schistosoma mansoni	thyroid hormone receptor	0.0019	0.0069	0.025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0019	0.0069	0.0134
Echinococcus multilocularis	calpain family protein 1, d	0.0033	0.0281	0.0281
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0047	0.0478	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0057	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.005	0.0524	0.1902
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0141	0.1853	0.3596
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0019	0.0069	0.0134
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0057	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0699	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0508	0.7211	0.7211
Schistosoma mansoni	aldehyde dehydrogenase	0.0047	0.0478	0.1736
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0019	0.0069	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0281	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0024	0.4165
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0047	0.0478	0.0478
Echinococcus granulosus	FTZ F1 alpha	0.0019	0.0069	0.0069
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0057	0.12
Brugia malayi	calpain family protein 1	0.0048	0.0488	0.0948
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0019	0.0069	0.0069
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0019	0.0069	0.025
Brugia malayi	photoreceptor-specific nuclear receptor	0.0019	0.0069	0.0134
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0024	0.0046
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.005	0.0524	0.0524
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0019	0.0069	0.0134
Brugia malayi	Matrixin family protein	0.0116	0.1484	0.2881
Echinococcus granulosus	neuropeptide receptor A26	0.0699	1	1
Brugia malayi	ecdysteroid receptor	0.0305	0.4252	0.8254
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0019	0.0069	0.0134
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0019	0.0069	0.0069
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0019	0.0069	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0057	0.0183
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0019	0.0069	0.025
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0019	0.0069	0.025
Loa Loa (eye worm)	transcription factor SMAD2	0.0088	0.1082	0.2099
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0134
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0019	0.0069	0.0134
Loa Loa (eye worm)	matrixin family protein	0.0367	0.5152	1
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1484	0.2881
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0019	0.0069	0.0069
Schistosoma mansoni	ap endonuclease	0.0018	0.0057	0.0208
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0019	0.0069	0.0069
Onchocerca volvulus		0.0116	0.1484	0.2983
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0057	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0019	0.0069	0.0069
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0019	0.0069	0.0069
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0057	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0019	0.0069	0.0134
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0019	0.0069	0.0069
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0141	0.1853	0.3596
Brugia malayi	Matrixin family protein	0.0116	0.1484	0.2881
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0057	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0019	0.0069	0.025
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0057	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0047	0.0478	0.2484
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0019	0.0069	0.0134
Schistosoma mansoni	thyroid hormone receptor	0.0019	0.0069	0.025
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0047	0.0478	0.2484
Echinococcus multilocularis	calpain A	0.005	0.0524	0.0524
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0019	0.0069	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0161	0.0312
Loa Loa (eye worm)	calpain family protein 1	0.0048	0.0488	0.0948
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0057	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0057	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0019	0.0069	0.0069
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0057	0.5
Onchocerca volvulus	Matrilysin homolog	0.0344	0.4813	1
Schistosoma mansoni	hypothetical protein	0.0025	0.0161	0.0584
Trypanosoma brucei	cytochrome P450, putative	0.0016	0.0024	0.4165
Brugia malayi	steroid hormone receptor	0.0019	0.0069	0.0134
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.005	0.0524	0.0524
Brugia malayi	Matrixin family protein	0.0116	0.1484	0.2881
Loa Loa (eye worm)	MH2 domain-containing protein	0.0088	0.1082	0.2099
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0019	0.0069	0.0134
Schistosoma mansoni	ap endonuclease	0.0018	0.0057	0.0208
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0019	0.0069	0.0069
Schistosoma mansoni	aldehyde dehydrogenase	0.0047	0.0478	0.1736
Echinococcus multilocularis	ecdysone induced protein 78C	0.0019	0.0069	0.0069
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0019	0.0069	0.0134
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0019	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0331	0.0643
Schistosoma mansoni	coup transcription factor	0.0019	0.0069	0.025
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0019	0.0069	0.0134
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0019	0.0069	0.0069
Toxoplasma gondii	aldehyde dehydrogenase	0.0047	0.0478	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0019	0.0069	0.0134
Brugia malayi	Steroid receptor seven-up type 2	0.0019	0.0069	0.0134
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0019	0.0069	0.0134
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0174	0.0338
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0257	0.3544	0.7324

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 5	Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis	ChEMBL.	22153941
IC50 (binding)	> 5	Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis	ChEMBL.	22153941
IC50 (binding)	> 5	Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis	ChEMBL.	22153941
IC50 (binding)	= 5.2	Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis	ChEMBL.	22153941
IC50 (binding)	= 7.6	Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis	ChEMBL.	22153941

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: CHEMBL1940311

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 1594144