TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 632.686 | Formula: C34H41N4O6P
H donors: 4 H acceptors: 6 LogP: 3.94 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@@H](NP(=O)(CCCCN1C(=O)c2c(C1=O)cccc2)O)Cc1ccccc1)C
InChi: 1S/C34H41N4O6P/c1-24(2)21-29(31(39)35-23-26-15-7-4-8-16-26)36-32(40)30(22-25-13-5-3-6-14-25)37-45(43,44)20-12-11-19-38-33(41)27-17-9-10-18-28(27)34(38)42/h3-10,13-18,24,29-30H,11-12,19-23H2,1-2H3,(H,35,39)(H,36,40)(H2,37,43,44)/t29-,30-/m0/s1
InChiKey: AMLWSGUFQAEWAD-KYJUHHDHSA-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 3 (stromelysin 1, progelatinase)	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
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor E75	0.0169	0.026	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0359	0.0726	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Brugia malayi	hypothetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0359	0.0726	0.0762
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0169	0.026	0.2797
Loa Loa (eye worm)	DR-78	0.0169	0.026	0.0273
Brugia malayi	Nuclear hormone receptor-like 1	0.019	0.031	0.0325
Schistosoma mansoni	thyroid hormone receptor	0.0359	0.0726	1
Brugia malayi	ecdysone receptor	0.0169	0.026	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0359	0.0726	0.0762
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0169	0.026	0.0273
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0169	0.026	0.2797
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0359	0.0726	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0359	0.0726	0.0762
Echinococcus multilocularis	FTZ F1 alpha	0.0359	0.0726	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0359	0.0726	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0359	0.0726	1
Brugia malayi	tailless protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0359	0.0726	0.0762
Echinococcus granulosus	ecdysone induced protein 78C	0.0359	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0359	0.0726	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.019	0.031	0.3568
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0359	0.0726	0.0762
Brugia malayi	Nuclear hormone receptor-like 1	0.019	0.031	0.0325
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0169	0.026	0.2797
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0359	0.0726	1
Brugia malayi	nuclear receptor NHR-88	0.0359	0.0726	0.0762
Echinococcus multilocularis	ecdysone induced protein 78C	0.0359	0.0726	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0359	0.0726	0.0762
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0359	0.0726	0.0762
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0359	0.0726	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0359	0.0726	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0359	0.0726	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0169	0.026	0.2797
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0359	0.0726	0.0762
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0359	0.0726	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0359	0.0726	0.0762
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0359	0.0726	0.0762
Echinococcus granulosus	FTZ F1 alpha	0.0359	0.0726	1
Schistosoma mansoni	coup transcription factor	0.0359	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.031	0.0325
Loa Loa (eye worm)	hypothetical protein	0.019	0.031	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0359	0.0726	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0359	0.0726	0.0762
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0169	0.026	0.2797
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Brugia malayi	nuclear hormone receptor family member odr-7	0.0169	0.026	0.0273
Onchocerca volvulus		0.0359	0.0726	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Brugia malayi	nuclear receptor NHR-88	0.0169	0.026	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0359	0.0726	0.0762
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.019	0.031	0.1071
Brugia malayi	nuclear receptor NHR-67	0.0169	0.026	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0359	0.0726	0.0762
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0169	0.026	0.0273
Brugia malayi	nuclear receptor RXR	0.019	0.031	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0359	0.0726	0.0762
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0359	0.0726	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0169	0.026	0.0273
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0359	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Brugia malayi	ecdysteroid receptor	0.0359	0.0726	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.019	0.031	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0359	0.0726	0.0762
Brugia malayi	hypothetical protein	0.019	0.031	0.0325
Brugia malayi	Steroid receptor seven-up type 2	0.0359	0.0726	0.0762
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0359	0.0726	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0359	0.0726	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0359	0.0726	0.0479
Loa Loa (eye worm)	hypothetical protein	0.3771	0.9117	0.9563
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0169	0.026	0.2797
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.394	0.9534	1
Brugia malayi	conserved hypotetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Brugia malayi	Nuclear hormone receptor E75	0.0169	0.026	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0169	0.026	0.2797
Loa Loa (eye worm)	hypothetical protein	0.019	0.031	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Brugia malayi	nuclear receptor RXR	0.0169	0.026	0.0273
Echinococcus multilocularis	nuclear receptor nhr 48	0.0169	0.026	0.2797
Brugia malayi	nuclear hormone receptor	0.394	0.9534	1
Brugia malayi	steroid hormone receptor	0.0359	0.0726	0.0762
Loa Loa (eye worm)	steroid hormone receptor	0.0359	0.0726	0.0762
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0359	0.0726	0.0762
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0359	0.0726	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0169	0.026	0.0273
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0359	0.0726	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0359	0.0726	0.0762
Schistosoma mansoni	nuclear hormone receptor	0.0359	0.0726	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0359	0.0726	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0359	0.0726	1
Brugia malayi	hypothetical protein	0.0169	0.026	0.0273
Brugia malayi	photoreceptor-specific nuclear receptor	0.0359	0.0726	0.0762
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0359	0.0726	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0169	0.026	0.2797
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0359	0.0726	0.0762
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0169	0.026	0.2797
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0359	0.0726	0.0762
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.019	0.031	0.3568
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Echinococcus granulosus	nuclear receptor nhr 48	0.0169	0.026	0.2797
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.019	0.031	0.0325
Onchocerca volvulus	Bile acid receptor homolog	0.0359	0.0726	0.0479
Schistosoma mansoni	thyroid hormone receptor	0.0359	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.031	0.0325
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0359	0.0726	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0169	0.026	0.2797
Loa Loa (eye worm)	hypothetical protein	0.019	0.031	0.0325
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0359	0.0726	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0726	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Loa Loa (eye worm)	nuclear hormone receptor	0.0169	0.026	0.0273
Brugia malayi	nuclear hormone receptor	0.0359	0.0726	0.0762
Brugia malayi	hypothetical protein	0.019	0.031	0.0325
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0359	0.0726	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0359	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.026	0.0273
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0359	0.0726	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.8 uM	Inhibition of stromelysin-1 (MMP-3).	ChEMBL.	No reference
IC50 (binding)	= 2.8 uM	Inhibition of stromelysin-1 (MMP-3).	ChEMBL.	No reference
IC50 (binding)	= 30 uM	Inhibition of collagenase-1 (MMP-1).	ChEMBL.	No reference
IC50 (binding)	= 30 uM	Inhibition of collagenase-1 (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

ChEMBL: CHEMBL419395

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 184220