TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 609.625 | Formula: C29H28FN5O7S
H donors: 3 H acceptors: 6 LogP: 2.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NC(=O)C(C(=O)N1)(N1CCCN(CC1)C(=O)c1cc(F)ccc1NS(=O)(=O)C)c1ccc(cc1)Oc1ccccc1
InChi: 1S/C29H28FN5O7S/c1-43(40,41)33-24-13-10-20(30)18-23(24)25(36)34-14-5-15-35(17-16-34)29(26(37)31-28(39)32-27(29)38)19-8-11-22(12-9-19)42-21-6-3-2-4-7-21/h2-4,6-13,18,33H,5,14-17H2,1H3,(H2,31,32,37,38,39)
InChiKey: CIQLLFNYQWGPMA-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 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	neuropeptide receptor A26	0.0523	0.7566	0.7566
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0066	0.0314	0.0314
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0115	0.1098	0.6378
Brugia malayi	Hemopexin family protein	0.006	0.0217	0.0425
Echinococcus multilocularis	neuropeptide s receptor	0.0523	0.7566	0.7566
Loa Loa (eye worm)	transcription factor SMAD2	0.0368	0.5101	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0051	0.0083	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0314	0.0615
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.2457	0.5805
Brugia malayi	RNA recognition motif domain containing protein	0.0136	0.1434	0.2811
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.1434	0.881
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0115	0.1098	0.1098
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0105	0.0935	0.8209
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0066	0.0314	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.1434	0.881
Schistosoma mansoni	hypothetical protein	0.0066	0.0314	0.0701
Brugia malayi	RNA binding protein	0.0136	0.1434	0.2811
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3879	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0291	0.3879	0.7604
Schistosoma mansoni	hypothetical protein	0.0066	0.0314	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1525	0.299
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0208	0.2569	0.5037
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.1434	0.881
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3879	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0115	0.1098	0.6378
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0077	0.0489	0.1969
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.0314	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0208	0.2569	0.5037
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0115	0.1098	0.1098
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.0935	0.8342
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0051	0.0083	0.0744
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.2457	0.5805
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Echinococcus granulosus	GPCR family 2	0.0066	0.0314	0.0314
Onchocerca volvulus	Glucosylceramidase homolog	0.0191	0.2294	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.1121	1
Loa Loa (eye worm)	RNA binding protein	0.0136	0.1434	0.2811
Loa Loa (eye worm)	MH2 domain-containing protein	0.0368	0.5101	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0314	0.0701
Schistosoma mansoni	cellular tumor antigen P53	0.0099	0.084	0.4513
Echinococcus granulosus	neuropeptide s receptor	0.0523	0.7566	0.7566
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.0935	0.8342
Schistosoma mansoni	hypothetical protein	0.0066	0.0314	0.0701
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0153	0.1699	0.1699
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.0314	0.0615
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Loa Loa (eye worm)	matrixin family protein	0.0093	0.0751	0.1473
Schistosoma mansoni	hypothetical protein	0.0142	0.1525	0.9472
Onchocerca volvulus		0.0099	0.084	0.3001
Brugia malayi	Melibiase family protein	0.0077	0.0489	0.0958
Echinococcus granulosus	tar DNA binding protein	0.0136	0.1434	0.1434
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3879	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0093	0.0751	0.2573
Onchocerca volvulus	Matrilysin homolog	0.0093	0.0751	0.2573
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0115	0.1098	0.6378
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0077	0.0489	0.1969
Echinococcus granulosus	neuropeptide receptor A26	0.0523	0.7566	0.7566
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0208	0.2569	0.5037
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0136	0.1434	0.2811
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0208	0.2569	0.5037
Loa Loa (eye worm)	hypothetical protein	0.0099	0.084	0.1647
Loa Loa (eye worm)	matrixin family protein	0.0102	0.0885	0.1735
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.1121	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3879	1
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0115	0.1098	0.1098
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.0935	0.8342
Brugia malayi	Matrixin family protein	0.0102	0.0885	0.1735
Brugia malayi	TAR-binding protein	0.0136	0.1434	0.2811
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0083	0.0164
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.1434	0.881
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3879	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.0856	0.4629
Brugia malayi	latrophilin 2 splice variant baaae	0.0142	0.1525	0.299
Mycobacterium tuberculosis	Probable reductase	0.0105	0.0935	0.8342
Loa Loa (eye worm)	TAR-binding protein	0.0136	0.1434	0.2811
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0115	0.1098	0.6378
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3879	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0066	0.0314	0.0314
Toxoplasma gondii	melibiase subfamily protein	0.0115	0.1098	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.2294	0.5325
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.0935	0.8342
Echinococcus multilocularis	GPCR, family 2	0.0066	0.0314	0.0314
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.0314	0.0615
Brugia malayi	MH2 domain containing protein	0.0368	0.5101	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0066	0.0314	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.1434	0.881
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.1121	1
Mycobacterium ulcerans	hydrolase	0.0051	0.0083	0.5
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0153	0.1699	0.1699
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0291	0.3879	0.7604
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0489	0.0958
Echinococcus multilocularis	tar DNA binding protein	0.0136	0.1434	0.1434
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.0935	0.8342
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.1121	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 57 nM	Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay	ChEMBL.	21764590
IC50 (binding)	= 83 nM	Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay	ChEMBL.	21764590

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: CHEMBL1812962

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 1078776