TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.63 | Formula: C33H31N5O5
H donors: 2 H acceptors: 5 LogP: 3.9 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ccc(cc1)C(=O)C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2
InChi: 1S/C33H31N5O5/c1-21-19-24(28-5-3-4-6-29(28)34-21)20-43-27-13-9-25(10-14-27)33(30(40)35-32(42)36-31(33)41)38-17-15-37(16-18-38)26-11-7-23(8-12-26)22(2)39/h3-14,19H,15-18,20H2,1-2H3,(H2,35,36,40,41,42)
InChiKey: JXUDAYOKNXBKHH-UHFFFAOYSA-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 13 (collagenase 3)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	ADAM metallopeptidase domain 17	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	ADAM17 peptidase (M12 family)	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656

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 %
Brugia malayi	Disintegrin family protein	ADAM metallopeptidase domain 17	824 aa	724 aa	27.4 %
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
Loa Loa (eye worm)	hypothetical protein	0.0378	0.111	0.111
Echinococcus multilocularis	geranylgeranyl transferase type I beta subunit	0.1016	0.3804	0.5393
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0721	0.0721
Trypanosoma cruzi	squalene synthase, putative	0.0757	0.271	0.5563
Echinococcus granulosus	adam 17 protease	0.0245	0.0548	0.0648
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0958	0.3562	0.9262
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0378	0.111	0.2376
Echinococcus granulosus	microtubule associated protein 2	0.0694	0.2447	0.3414
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0378	0.111	0.1496
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.0958	0.3562	0.504
Toxoplasma gondii	peptidase family M13 protein	0.0378	0.111	0.0504
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.153	0.5979	0.8562
Loa Loa (eye worm)	matrixin family protein	0.021	0.04	0.04
Loa Loa (eye worm)	hypothetical protein	0.0937	0.3471	0.3471
Trypanosoma cruzi	hypothetical protein, conserved	0.0516	0.1693	0.3264
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0958	0.3562	1
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0958	0.3562	0.9262
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0279	0.0693	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0721	0.0721
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0516	0.1693	0.1693
Trypanosoma cruzi	lanosterol synthase, putative	0.1221	0.4671	1
Leishmania major	geranylgeranyltransferase, putative	0.0347	0.098	0.2201
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0693	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0721	0.0721
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0868	0.3179	0.3179
Brugia malayi	Pre-SET motif family protein	0.0209	0.0397	0.0397
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.2482	1	1
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.1764	0.6966	1
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0868	0.3179	0.7785
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.1764	0.6966	1
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0378	0.111	0.111
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0721	0.0721
Giardia lamblia	Prenyltransferase	0.0958	0.3562	1
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0958	0.3562	0.504
Toxoplasma gondii	hypothetical protein	0.0352	0.0998	0.0071
Echinococcus multilocularis	adam 17 protease	0.0223	0.0454	0.0511
Leishmania major	hypothetical protein, conserved	0.0236	0.0509	0.0779
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0868	0.3179	0.8516
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0693	0.0693
Trypanosoma cruzi	hypothetical protein, conserved	0.0347	0.098	0.1649
Brugia malayi	Matrixin family protein	0.0229	0.048	0.048
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0475	0.1521	0.1521
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0868	0.3179	0.4482
Trypanosoma brucei	lanosterol synthase	0.1221	0.4671	1
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.1016	0.3804	0.3804
Loa Loa (eye worm)	hypothetical protein	0.0868	0.3179	0.3179
Trypanosoma cruzi	hypothetical protein, conserved	0.0516	0.1693	0.3264
Leishmania major	lanosterol synthase, putative	0.0874	0.3204	0.8917
Loa Loa (eye worm)	hypothetical protein	0.0446	0.1396	0.1396
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.0236	0.0509	0.109
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0958	0.3562	0.9262
Brugia malayi	Hemopexin family protein	0.0134	0.008	0.008
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0516	0.1693	0.3573
Leishmania major	farnesyltransferase beta subunit	0.0958	0.3562	1
Echinococcus multilocularis	Squalene phytoene synthase	0.0236	0.0509	0.0591
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0611	0.2095	0.4318
Echinococcus multilocularis	Rab geranylgeranyltransferase, beta subunit	0.0347	0.098	0.1277
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0191	0.0319	0.0346
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.1016	0.3804	0.5409
Mycobacterium ulcerans	phytoene synthase, CrtB	0.0236	0.0509	0.4585
Loa Loa (eye worm)	hypothetical protein	0.0378	0.111	0.111
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0958	0.3562	0.9142
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0279	0.0693	0.0693
Toxoplasma gondii	hypothetical protein	0.0516	0.1693	0.2763
Giardia lamblia	Rab geranylgeranyltransferase	0.0516	0.1693	0.2763
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0304	0.0304
Onchocerca volvulus	Matrix metalloproteinase homolog	0.021	0.04	0.1985
Entamoeba histolytica	geranylgeranyl transferase beta subunit	0.1016	0.3804	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0352	0.0998	0.1456
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0958	0.3562	0.5057
Echinococcus granulosus	geranylgeranyl transferase type 2 subunit alpha	0.0516	0.1693	0.2317
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0516	0.1693	0.3264
Schistosoma mansoni	hypothetical protein	0.0236	0.0509	0.0623
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0958	0.3562	0.9262
Echinococcus granulosus	protein prenyltransferase alpha subunit	0.0516	0.1693	0.2317
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0937	0.3471	0.3471
Loa Loa (eye worm)	hypothetical protein	0.0236	0.0509	0.0509
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0958	0.3562	1
Echinococcus multilocularis	expressed protein	0.0738	0.2631	0.3683
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0693	0.0693
Schistosoma mansoni	microtubule-associated protein tau	0.0694	0.2447	0.3437
Loa Loa (eye worm)	hypothetical protein	0.0468	0.1492	0.1492
Loa Loa (eye worm)	matrixin family protein	0.0229	0.048	0.048
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.0397	0.0397
Schistosoma mansoni	geranylgeranyl transferase type II beta subunit	0.0347	0.098	0.1307
Mycobacterium leprae	probable zinc metalloprotease	0.0378	0.111	1
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.1016	0.3804	0.5409
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0868	0.3179	0.8095
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0868	0.3179	0.3179
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.1016	0.3804	0.3804
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0693	0.0693
Brugia malayi	Peptidase family M13 containing protein	0.0378	0.111	0.111
Giardia lamblia	Rab geranylgeranyltransferase	0.0868	0.3179	0.8516
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0721	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0347	0.098	0.098
Loa Loa (eye worm)	hypothetical protein	0.0347	0.098	0.098
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0721	0.0721
Mycobacterium ulcerans	zinc metalloprotease	0.0378	0.111	1
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0191	0.0319	0.0346
Plasmodium vivax	protein prenyltransferase alpha subunit, putative	0.0516	0.1693	0.2763
Trypanosoma cruzi	squalene synthase, putative	0.0757	0.271	0.5563
Echinococcus granulosus	endothelin converting enzyme 1	0.0378	0.111	0.1467
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0191	0.0319	0.0346
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0868	0.3179	0.4482
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.1221	0.4671	1
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0958	0.3562	0.9262
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0347	0.098	0.1401
Onchocerca volvulus		0.0516	0.1693	1
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0516	0.1693	0.3264
Echinococcus multilocularis	protein prenyltransferase alpha subunit	0.0516	0.1693	0.2317
Entamoeba histolytica	Rab geranylgeranyltransferase alpha subunit, putative	0.0516	0.1693	0.2526
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0958	0.3562	0.3562
Loa Loa (eye worm)	hypothetical protein	0.0378	0.111	0.111
Echinococcus multilocularis	geranylgeranyl transferase type 2 subunit alpha	0.0516	0.1693	0.2317
Trypanosoma cruzi	hypothetical protein, conserved	0.0347	0.098	0.1649
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0868	0.3179	0.8516
Trypanosoma cruzi	Protein prenyltransferase alpha subunit repeat, putative	0.0516	0.1693	0.3264
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.1764	0.6966	0.6966
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0344	0.0968	0.126
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0958	0.3562	0.7492
Echinococcus granulosus	tm gpcr rhodopsin	0.153	0.5979	0.8562
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0516	0.1693	0.2343
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0516	0.1693	0.3264
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0937	0.3471	0.4925
Trypanosoma brucei	geranylgeranyl transferase type II beta subunit, putative	0.0347	0.098	0.1649
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0516	0.1693	0.3264
Trypanosoma cruzi	geranylgeranyl transferase type II beta subunit, putative	0.0347	0.098	0.1649
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0868	0.3179	0.8095
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.0236	0.0509	0.2659
Trypanosoma brucei	protein farnesyltransferase alpha subunit, putative	0.0516	0.1693	0.3264
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.1016	0.3804	1
Plasmodium falciparum	geranylgeranyl transferase type-2 subunit alpha, putative	0.0516	0.1693	0.2763
Trypanosoma cruzi	phytoene synthase, putative	0.0236	0.0509	0.0584
Echinococcus multilocularis	endothelin converting enzyme 1	0.0378	0.111	0.1467
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0516	0.1693	0.1693
Onchocerca volvulus		0.0187	0.0304	0.1388
Brugia malayi	Probable protein farnesyltransferase beta subunit, putative	0.0347	0.098	0.098
Echinococcus multilocularis	microtubule associated protein 2	0.0694	0.2447	0.3414
Loa Loa (eye worm)	hypothetical protein	0.0446	0.1396	0.1396
Leishmania major	squalene synthase, putative	0.0757	0.271	0.7425
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0958	0.3562	0.9262
Trypanosoma cruzi	lanosterol synthase, putative	0.1221	0.4671	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0868	0.3179	0.8095
Echinococcus granulosus	Squalene phytoene synthase	0.0236	0.0509	0.0591
Schistosoma mansoni	peptidylglycine monooxygenase	0.0937	0.3471	0.4925
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0344	0.0968	0.126
Onchocerca volvulus	Matrilysin homolog	0.021	0.04	0.1985
Onchocerca volvulus		0.0446	0.1396	0.8155
Brugia malayi	hypothetical protein	0.0446	0.1396	0.1396
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0958	0.3562	0.3562
Echinococcus granulosus	expressed protein	0.0738	0.2631	0.3683
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0223	0.0454	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0175	0.0251	0.0251
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0175	0.0251	0.0251
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0461	0.1462	0.1462
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0191	0.0319	0.0346
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0191	0.0319	0.0346
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0958	0.3562	0.7492
Trypanosoma brucei	hypothetical protein, conserved	0.0516	0.1693	0.3264
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.1764	0.6966	1
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0347	0.098	0.1401
Leishmania major	protein farnesyltransferase alpha subunit, putative	0.0516	0.1693	0.4356
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0868	0.3179	0.45
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0958	0.3562	0.7492
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0958	0.3562	1
Loa Loa (eye worm)	hypothetical protein	0.1764	0.6966	0.6966
Trypanosoma brucei	squalene synthase, putative	0.0757	0.271	0.5563
Onchocerca volvulus		0.0238	0.052	0.2725
Echinococcus granulosus	geranylgeranyl transferase type I beta subunit	0.1016	0.3804	0.5393

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.62 uM	In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme	ChEMBL.	15908214
IC50 (binding)	= 0.62 uM	In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme	ChEMBL.	15908214
Inhibition (binding)	= 8 %	In vitro percent inhibition against aggrecanase at the concentration of 1 uM	ChEMBL.	15908214
Ki (binding)	> 2.13 uM	In vitro binding affinity against matrix metalloproteinase 9	ChEMBL.	15908214
Ki (binding)	> 2.13 uM	In vitro binding affinity against matrix metalloproteinase 9	ChEMBL.	15908214
Ki (binding)	> 3.33 uM	In vitro binding affinity against matrix metalloproteinase 2	ChEMBL.	15908214
Ki (binding)	> 3.33 uM	In vitro binding affinity against matrix metalloproteinase 2	ChEMBL.	15908214
Ki (binding)	> 4.95 uM	In vitro binding affinity against matrix metalloproteinase 1	ChEMBL.	15908214
Ki (binding)	> 4.95 uM	In vitro binding affinity against matrix metalloproteinase 1	ChEMBL.	15908214
Ki (binding)	> 5.02 uM	In vitro binding affinity against matrix metalloproteinase 13	ChEMBL.	15908214
Ki (binding)	> 5.02 uM	In vitro binding affinity against matrix metalloproteinase 13	ChEMBL.	15908214

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: CHEMBL192204

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 334452