TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.552 | Formula: C27H30N4O4
H donors: 3 H acceptors: 4 LogP: 4.51 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)[C@H](C1CCCCC1)NC(=O)c1ccc(o1)c1ccc(cc1)NC(=O)c1cccc(n1)C
InChi: 1S/C27H30N4O4/c1-17-7-6-10-21(29-17)25(32)30-20-13-11-18(12-14-20)22-15-16-23(35-22)26(33)31-24(27(34)28-2)19-8-4-3-5-9-19/h6-7,10-16,19,24H,3-5,8-9H2,1-2H3,(H,28,34)(H,30,32)(H,31,33)/t24-/m0/s1
InChiKey: KTVWTLBICMQZIN-DEOSSOPVSA-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 13 (collagenase 3)	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 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.4178	0.4058
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0361	0.0406
Brugia malayi	beta-lactamase	0.0042	0.0361	0.0361
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0361	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0142	0.4178	0.4178
Onchocerca volvulus	Matrilysin homolog	0.0058	0.1003	0.9813
Onchocerca volvulus		0.0059	0.1018	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0361	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.4178	0.4058
Echinococcus granulosus	serotonin transporter	0.0059	0.1018	0.1721
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.1003	0.9813
Brugia malayi	beta-lactamase family protein	0.0042	0.0361	0.0361
Onchocerca volvulus		0.0042	0.0361	0.1966
Brugia malayi	beta-lactamase family protein	0.0042	0.0361	0.0361
Loa Loa (eye worm)	serotonin transporter b	0.0059	0.1018	0.1018
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0361	0.0406
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0361	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0059	0.1018	0.1018
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0361	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0361	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3555	0.3555
Echinococcus granulosus	tar DNA binding protein	0.0142	0.4178	1
Schistosoma mansoni	thyroid hormone receptor	0.0147	0.4391	0.4277
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0361	0.0406
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0361	0.0406
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0361	0.0406
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0361	0.0406
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.4178	0.4058
Brugia malayi	RNA binding protein	0.0142	0.4178	0.4178
Brugia malayi	Matrixin family protein	0.0064	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0361	0.0361
Mycobacterium ulcerans	lipase LipD	0.0042	0.0361	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1018	0.1018
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0361	1
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0361	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0361	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0142	0.4178	0.4178
Echinococcus granulosus	biogenic amine 5HT receptor	0.0125	0.3555	0.8368
Loa Loa (eye worm)	matrixin family protein	0.0058	0.1003	0.1003
Onchocerca volvulus		0.0042	0.0361	0.1966
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0361	0.0361
Trichomonas vaginalis	esterase, putative	0.0042	0.0361	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0059	0.1018	0.0834
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0361	0.0361
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0147	0.4391	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0361	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0361	0.0361
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0361	0.0361
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.2425	0.5407
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0361	1
Loa Loa (eye worm)	norepinephrine transporter	0.0059	0.1018	0.1018
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0059	0.1018	0.1018
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0361	0.0406
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0136	0.3974	0.9467
Toxoplasma gondii	ABC1 family protein	0.0042	0.0361	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.4178	0.4058
Loa Loa (eye worm)	TAR-binding protein	0.0142	0.4178	0.4178
Schistosoma mansoni	sodium/chloride dependent transporter	0.0059	0.1018	0.0834
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0361	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1018	0.1018
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0361	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0361	0.0361
Brugia malayi	Hemopexin family protein	0.0037	0.0201	0.0201
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0361	1
Schistosoma mansoni	thyroid hormone receptor	0.0147	0.4391	0.4277
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0361	0.5
Brugia malayi	TAR-binding protein	0.0142	0.4178	0.4178
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0265	0.889	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3555	0.3555
Schistosoma mansoni	hypothetical protein	0.0136	0.3974	0.3851
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0361	0.0361
Loa Loa (eye worm)	matrixin family protein	0.0064	0.1203	0.1203
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0361	0.5
Echinococcus multilocularis	serotonin receptor	0.0125	0.3555	0.7924
Loa Loa (eye worm)	hypothetical protein	0.0259	0.863	0.863
Leishmania major	hypothetical protein, conserved	0.0042	0.0361	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0361	0.0406
Echinococcus multilocularis	tar DNA binding protein	0.0142	0.4178	0.947
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0361	0.0164
Echinococcus multilocularis	serotonin transporter	0.0059	0.1018	0.163
Echinococcus multilocularis	serotonin receptor	0.0125	0.3555	0.7924
Onchocerca volvulus		0.0042	0.0361	0.1966
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0361	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.4178	0.4058
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1018	0.1018
Loa Loa (eye worm)	RNA binding protein	0.0142	0.4178	0.4178
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.2425	0.512
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0125	0.3555	0.3423
Treponema pallidum	sodium- and chloride- dependent transporter	0.0059	0.1018	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0361	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0136	0.3974	0.8965
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0361	0.0361
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0361	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0361	0.0406

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 17 nM	Inhibition of human MMP13 by FRET assay	ChEMBL.	19692239

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: CHEMBL568025

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 1068463