TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.589 | Formula: C25H31FN2O3S
H donors: 2 H acceptors: 2 LogP: 4.1 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCO[C@@H]1CC[C@](CC1)(CS)C(=O)N[C@H](C(=O)Nc1ccccc1)Cc1ccc(cc1)F
InChi: 1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-8-10-19(26)11-9-18)23(29)27-20-6-4-3-5-7-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1
InChiKey: ZYDVQCXEFCLUHX-WRALFONMSA-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
Rattus norvegicus	Matrix metalloproteinase 9	Starlite/ChEMBL	References
Rattus norvegicus	Tissue inhibitor of metalloproteinases-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
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %
Leishmania mexicana	hypothetical protein, conserved	Tissue inhibitor of metalloproteinases-3	211 aa	212 aa	20.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0075	0.023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0075	0.0321
Brugia malayi	phenylalanyl-tRNA synthetase, mitochondrial precursor, putative	0.0165	0.0855	0.4212
Brugia malayi	Matrixin family protein	0.0106	0.045	0.2174
Brugia malayi	Matrixin family protein	0.0044	0.0026	0.0039
Loa Loa (eye worm)	matrixin family protein	0.0097	0.039	0.1871
Schistosoma mansoni	bromodomain containing protein	0.0071	0.0208	0.0991
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0075	0.023
Entamoeba histolytica	phenylalanyl-tRNA synthetase alpha subunit, putative	0.0334	0.2004	1
Brugia malayi	Hemopexin family protein	0.0062	0.0151	0.0668
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0121	0.0554	0.4053
Onchocerca volvulus		0.0062	0.0151	0.3431
Brugia malayi	Matrixin family protein	0.0044	0.0026	0.0039
Trichomonas vaginalis	phenylalanyl-tRNA synthetase alpha chain, putative	0.0334	0.2004	1
Plasmodium vivax	phenylalanine--tRNA ligase, putative	0.0165	0.0855	0.3051
Brugia malayi	mbt repeat family protein	0.0053	0.009	0.036
Loa Loa (eye worm)	phosphofructokinase	0.0121	0.0554	0.2696
Mycobacterium leprae	Probable phenylalanyl-tRNA synthetase, alpha chain PheS	0.0221	0.1233	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0159	0.0814	0.2508
Brugia malayi	phosphofructokinase	0.0121	0.0554	0.2698
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0097	0.039	1
Brugia malayi	6-phosphofructokinase	0.0121	0.0554	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0026	0.0036
Trypanosoma cruzi	phenylalanyl-tRNA synthetase alpha chain, putative	0.0334	0.2004	1
Schistosoma mansoni	hypothetical protein	0.0062	0.0151	0.0702
Wolbachia endosymbiont of Brugia malayi	phenylalanyl-tRNA synthetase subunit alpha	0.1506	1	0.5
Schistosoma mansoni	6-phosphofructokinase	0.0121	0.0554	0.2725
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.021	0.1157	0.3565
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0026	0.0036
Brugia malayi	phenylalanyl (f) trna synthetase protein 1	0.0334	0.2004	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.009	0.0396
Brugia malayi	mbt repeat family protein	0.0053	0.009	0.036
Brugia malayi	Bromodomain containing protein	0.0084	0.0297	0.1407
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0159	0.0814	0.2508
Loa Loa (eye worm)	6-phosphofructokinase	0.0121	0.0554	0.2696
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.009	0.0276
Schistosoma mansoni	6-phosphofructokinase	0.0121	0.0554	0.2725
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0121	0.0554	0.0467
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0075	0.023
Treponema pallidum	phenylalanyl-tRNA synthetase subunit alpha	0.0334	0.2004	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0037	0.0091
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.009	0.0396
Toxoplasma gondii	phenylalanyl-tRNA synthetase alpha chain A, putative	0.0334	0.2004	1
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.009	0.0358
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0075	0.0321
Echinococcus multilocularis	neuropeptide receptor A26	0.0516	0.3247	1
Echinococcus multilocularis	phenylalanyl tRNA synthetase	0.0165	0.0855	0.2632
Plasmodium falciparum	phenylalanine--tRNA ligase alpha subunit	0.0334	0.2004	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0044	0.0026	0.0036
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0075	0.0321
Echinococcus multilocularis	conserved hypothetical protein	0.0131	0.0621	0.1913
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0061	0.014	0.0431
Schistosoma mansoni	phenylalanyl-tRNA synthetase subunit alpha	0.0113	0.0497	0.2441
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0067	0.0181	0.0557
Echinococcus granulosus	6 phosphofructokinase	0.0121	0.0554	0.1706
Schistosoma mansoni	phenylalanyl-tRNA synthetase mitochondrial	0.0165	0.0855	0.4233
Giardia lamblia	Phenylalanyl-tRNA synthetase alpha chain	0.0334	0.2004	0.5
Brugia malayi	Matrixin family protein	0.0044	0.0026	0.0039
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0044	0.0026	0.0075
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.009	0.0276
Toxoplasma gondii	Ferredoxin-fold anticodon binding domain-containing protein	0.0165	0.0855	0.3051
Schistosoma mansoni	phenylalanyl-tRNA synthetase subunit alpha	0.0334	0.2004	1
Mycobacterium tuberculosis	Probable phenylalanyl-tRNA synthetase, alpha chain PheS	0.1506	1	1
Onchocerca volvulus	Matrilysin homolog	0.0097	0.039	1
Echinococcus granulosus	phenylalanyl tRNA synthetase alpha chain B	0.0334	0.2004	0.6173
Plasmodium vivax	phenylalanine--tRNA ligase alpha subunit, putative	0.0334	0.2004	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0075	0.023
Schistosoma mansoni	hypothetical protein	0.0324	0.1934	0.9647
Loa Loa (eye worm)	hypothetical protein	0.0334	0.2004	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0075	0.0283
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.0554	0.0375
Loa Loa (eye worm)	matrixin family protein	0.0106	0.045	0.2172
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0061	0.014	0.0431
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0061	0.014	0.0613
Echinococcus granulosus	neuropeptide receptor A26	0.0516	0.3247	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0061	0.014	0.0648
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.0554	0.0375
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0061	0.014	0.0431
Echinococcus multilocularis	neuropeptide s receptor	0.0516	0.3247	1
Trypanosoma brucei	phenylalanyl-tRNA synthetase alpha chain, putative	0.0334	0.2004	1
Loa Loa (eye worm)	MBCTL1	0.0061	0.014	0.0611
Echinococcus multilocularis	6 phosphofructokinase	0.0121	0.0554	0.1706
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.009	0.1754
Leishmania major	phenylalanyl-tRNA synthetase alpha chain, putative	0.0334	0.2004	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0053	0.0091	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0061	0.014	0.0611
Loa Loa (eye worm)	6-phosphofructokinase	0.0121	0.0554	0.2696
Brugia malayi	Matrixin family protein	0.0044	0.0026	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0053	0.009	0.0358
Plasmodium vivax	phenylalanine--tRNA ligase, putative	0.0113	0.0497	0.0892
Brugia malayi	6-phosphofructokinase	0.0121	0.0554	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0026	0.0036
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.009	0.0276
Echinococcus granulosus	neuropeptide s receptor	0.0516	0.3247	1
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.009	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0265	0.124
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0067	0.0181	0.0557
Loa Loa (eye worm)	phenylalanyl-tRNA synthetase	0.0165	0.0855	0.421
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.0554	0.0375
Echinococcus granulosus	phenylalanyl tRNA synthetase	0.0165	0.0855	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0091	0.0364
Echinococcus granulosus	histone acetyltransferase MYST2	0.0061	0.014	0.0431
Onchocerca volvulus		0.0053	0.009	0.1754
Mycobacterium ulcerans	phenylalanyl-tRNA synthetase subunit alpha	0.1506	1	1
Mycobacterium ulcerans	6-phosphofructokinase	0.0121	0.0554	0.0467
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.021	0.1157	0.3565
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.009	0.0276
Echinococcus multilocularis	phenylalanyl tRNA synthetase alpha chain B	0.0334	0.2004	0.6173
Trichomonas vaginalis	phosphofructokinase, putative	0.0121	0.0554	0.0375
Plasmodium falciparum	phenylalanine--tRNA ligase	0.0165	0.0855	0.1643
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0051	0.0164
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0075	0.0285

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 83 nM	In vitro inhibitory activity against matrix metalloproteinase-9	ChEMBL.	10021927
IC50 (binding)	= 83 nM	In vitro inhibitory activity against matrix metalloproteinase-9	ChEMBL.	10021927
IC50 (binding)	= 134 nM	In vitro inhibitory activity against matrix metalloproteinase-3	ChEMBL.	10021927
IC50 (binding)	= 134 nM	In vitro inhibitory activity against matrix metalloproteinase-3	ChEMBL.	10021927
IC50 (binding)	= 6259 nM	In vitro inhibitory activity against matrix metalloproteinase 1	ChEMBL.	10021927
IC50 (binding)	= 6259 nM	In vitro inhibitory activity against matrix metalloproteinase 1	ChEMBL.	10021927

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: CHEMBL60951

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 100201