TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 495.569 | Formula: C30H29N3O4
H donors: 4 H acceptors: 4 LogP: 4.01 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C[C@@H](c1cccc2c1cccc2)C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1
InChi: 1S/C30H29N3O4/c34-28(33-37)19-26(25-17-9-15-23-14-7-8-16-24(23)25)29(35)32-27(18-21-10-3-1-4-11-21)30(36)31-20-22-12-5-2-6-13-22/h1-17,26-27,37H,18-20H2,(H,31,36)(H,32,35)(H,33,34)/t26-,27-/m0/s1
InChiKey: VHFBUMZRKMYUJY-SVBPBHIXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

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
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.0236	0.0892
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0041	0.0102	0.0102
Schistosoma mansoni	cell adhesion molecule	0.0029	0.0012	0.0012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0102	0.0069
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0827	0.6147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0055	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0273	0.189	0.188
Loa Loa (eye worm)	ACC-1 protein	0.0041	0.0102	0.009
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0041	0.0102	0.0102
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0041	0.0102	0.009
Brugia malayi	Cation transporter family protein	0.0273	0.189	0.1862
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1328	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Loa Loa (eye worm)	dihydrofolate reductase	0.1328	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Onchocerca volvulus		0.0273	0.189	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0041	0.0102	0.0069
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0827	0.6147	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0074	0.0074
Mycobacterium tuberculosis	Hypothetical protein	0.0121	0.072	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Onchocerca volvulus		0.0041	0.0102	0.0153
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0102	0.0069
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1328	1	1
Echinococcus granulosus	thymidylate synthase	0.0255	0.1748	0.1748
Mycobacterium ulcerans	thymidylate synthase	0.0255	0.1748	0.1721
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0041	0.0102	0.0069
Loa Loa (eye worm)	matrixin family protein	0.0058	0.0236	0.0224
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Brugia malayi	Cation transporter family protein	0.0041	0.0102	0.0069
Schistosoma mansoni	dihydrofolate reductase	0.1328	1	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0041	0.0102	0.009
Onchocerca volvulus		0.0255	0.1748	0.9222
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0029	0.0012	0.0012
Echinococcus granulosus	nAChR subunit	0.0041	0.0102	0.0102
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0041	0.0102	0.0102
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0102	0.0069
Brugia malayi	Matrixin family protein	0.0064	0.0276	0.0244
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0041	0.0102	0.0102
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0041	0.0102	0.0102
Loa Loa (eye worm)	matrixin family protein	0.0064	0.0276	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0827	0.6147	0.5
Chlamydia trachomatis	dihydrofolate reductase	0.1328	1	0.5
Onchocerca volvulus	Matrilysin homolog	0.0058	0.0236	0.0892
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0041	0.0102	0.0102
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0041	0.0102	0.0069
Brugia malayi	hypothetical protein	0.0121	0.072	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0033	0.0021
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0041	0.0102	0.0069
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0041	0.0102	0.0102
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0199	0.1318	0.1289
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0041	0.0102	0.0102
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0041	0.0102	0.0102
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0102	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0041	0.0102	0.009
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0041	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0055	0.0043
Brugia malayi	excitatory GABA receptor EXP-1A	0.0041	0.0102	0.0069
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0041	0.0102	0.0102
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0102	0.0102
Brugia malayi	Cation transporter family protein	0.0041	0.0102	0.0069
Echinococcus multilocularis	glycine receptor subunit beta	0.0041	0.0102	0.0102
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0041	0.0102	0.0102
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0041	0.0102	0.0102
Echinococcus multilocularis	thymidylate synthase	0.0255	0.1748	0.1748
Onchocerca volvulus		0.0273	0.189	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0255	0.1748	0.1721
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0102	0.0069
Brugia malayi	thymidylate synthase	0.0255	0.1748	0.1721
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0827	0.6147	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0827	0.6147	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0041	0.0102	0.0069
Onchocerca volvulus		0.0041	0.0102	0.0153
Brugia malayi	Dihydrofolate reductase	0.1328	1	1
Echinococcus multilocularis	roundabout 2	0.0035	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0041	0.0102	0.0102
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.0523	0.0523
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0273	0.189	0.189
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Echinococcus granulosus	glycine receptor subunit beta	0.0041	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0041	0.0102	0.0102
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0102	0.0069
Echinococcus granulosus	glycine receptor subunit beta	0.0041	0.0102	0.0102
Echinococcus multilocularis	dihydrofolate reductase	0.1328	1	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0175	0.1136	0.5848
Loa Loa (eye worm)	hypothetical protein	0.0273	0.189	0.188
Echinococcus granulosus	dihydrofolate reductase	0.1328	1	1
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1744	0.1734
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0827	0.6147	0.5
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0102	0.0102
Echinococcus multilocularis	glycine receptor subunit beta	0.0041	0.0102	0.0102
Loa Loa (eye worm)	LGC-31 protein	0.0041	0.0102	0.009
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0041	0.0102	0.0102
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0041	0.0102	0.0069
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0041	0.0102	0.0102
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0255	0.1748	0.1748
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0102	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0102	0.0102
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0041	0.0102	0.0102
Brugia malayi	Hemopexin family protein	0.0037	0.0074	0.0041
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0041	0.0102	0.0069
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0102	0.0069
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0041	0.0102	0.009
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Onchocerca volvulus		0.0041	0.0102	0.0153
Onchocerca volvulus	Putative nachr subunit	0.0041	0.0102	0.0153
Echinococcus multilocularis	nAChR subunit	0.0041	0.0102	0.0102
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0041	0.0102	0.0102
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0255	0.1748	0.1721
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0102	0.0069
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0199	0.1318	0.1307
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0102	0.009
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Loa Loa (eye worm)	ACC-1 protein	0.0041	0.0102	0.009
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0041	0.0102	0.0102
Echinococcus granulosus	roundabout 2	0.0035	0.0055	0.0055
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0041	0.0102	0.009
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1328	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0041	0.0102	0.0102
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0273	0.189	0.189
Onchocerca volvulus		0.0168	0.1077	0.5524
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0041	0.0102	0.009
Schistosoma mansoni	nAChR subunit	0.0041	0.0102	0.0102
Loa Loa (eye worm)	thymidylate synthase	0.0255	0.1748	0.1738
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0041	0.0102	0.0102
Trichomonas vaginalis	conserved hypothetical protein	0.0121	0.072	0.5
Onchocerca volvulus		0.0273	0.189	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibitory activity towards human recombinant fibroblast collagenase	ChEMBL.	9871622
IC50 (binding)	> 10 uM	Inhibitory activity towards human recombinant fibroblast collagenase	ChEMBL.	9871622
IC50 (binding)	> 20 uM	Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)	ChEMBL.	9871622
IC50 (binding)	> 20 uM	Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)	ChEMBL.	9871622

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: CHEMBL94823

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 157342