TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.679 | Formula: C33H43N2O5P
H donors: 3 H acceptors: 4 LogP: 4.88 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CNC(=O)[C@@H](Cc1ccc(cc1)OC)NC(=O)C(CP(=O)(Cc1cccc(c1)CCc1ccccc1)O)CC(C)C
InChi: 1S/C33H43N2O5P/c1-24(2)19-29(32(36)35-31(33(37)34-3)21-27-15-17-30(40-4)18-16-27)23-41(38,39)22-28-12-8-11-26(20-28)14-13-25-9-6-5-7-10-25/h5-12,15-18,20,24,29,31H,13-14,19,21-23H2,1-4H3,(H,34,37)(H,35,36)(H,38,39)/t29?,31-/m1/s1
InChiKey: LQTXZPNLURATTD-ZGVDRVBQSA-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

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
Trypanosoma brucei	unspecified product	0.0015	0.0448	0.1887
Brugia malayi	ImpB/MucB/SamB family protein	0.0049	0.2373	0.2672
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0814	0.0589
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0615	0.1392
Schistosoma mansoni	DNA polymerase eta	0.0049	0.2373	0.2373
Giardia lamblia	Sgs1 DNA helicase, putative	0.0011	0.024	0.2945
Schistosoma mansoni	hypothetical protein	0.0037	0.1727	0.1727
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0814	0.0589
Onchocerca volvulus		0.0165	0.8878	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0026	0.111	0.111
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.024	0.0543
Loa Loa (eye worm)	matrixin family protein	0.0064	0.3204	0.3609
Onchocerca volvulus	Matrilysin homolog	0.0058	0.2909	0.2316
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0032	0.1432	0.1613
Echinococcus multilocularis	dna polymerase eta	0.0049	0.2373	0.2185
Loa Loa (eye worm)	hypothetical protein	0.0132	0.7026	0.7914
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Brugia malayi	Matrixin family protein	0.0064	0.3204	0.3609
Trichomonas vaginalis	DNA helicase recq, putative	0.0026	0.1102	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0814	0.0589
Brugia malayi	Probable ClpP-like protease	0.0085	0.4418	0.4976
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0814	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0032	0.1432	0.0479
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0056	0.2769	0.4744
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0014	0.0418	0.1762
Schistosoma mansoni	peptidase Clp (S14 family)	0.0085	0.4418	0.4418
Trypanosoma brucei	DNA polymerase eta, putative	0.0049	0.2373	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.4418	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.0021	0.0793	0.0793
Toxoplasma gondii	hypothetical protein	0.0029	0.1282	0.2902
Loa Loa (eye worm)	RecQ helicase	0.0026	0.1102	0.1241
Leishmania major	DNA polymerase eta, putative	0.0034	0.1558	0.6568
Onchocerca volvulus		0.0037	0.1727	0.0795
Brugia malayi	Bloom's syndrome protein homolog	0.0026	0.1102	0.1241
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0814	0.0917
Loa Loa (eye worm)	hypothetical protein	0.0165	0.8878	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.5003	0.488
Trichomonas vaginalis	DNA helicase recq1, putative	0.0026	0.1102	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0049	0.2373	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0085	0.4418	0.4281
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0011	0.024	0.027
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0023	0.0924	0.2091
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0056	0.2769	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0448	0.1887
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0032	0.1432	0.3161
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	1
Echinococcus granulosus	dna polymerase eta	0.0049	0.2373	0.2185
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.1558	0.6568
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0814	0.1843
Schistosoma mansoni	DNA helicase recq5	0.0011	0.024	0.024
Loa Loa (eye worm)	matrixin family protein	0.0058	0.2909	0.3277
Schistosoma mansoni	DNA helicase recq1	0.0011	0.024	0.024
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0814	0.0814
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Brugia malayi	Matrixin family protein	0.0026	0.111	0.1251
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	1
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0814	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.111	0.1251
Mycobacterium ulcerans	hydrolase	0.0032	0.1432	0.3242
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0814	0.0814
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Leishmania major	DNA polymerase eta, putative	0.0049	0.2373	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.5003	0.488
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.4418	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.111	0.1251
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0814	0.3432
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.024	0.027
Echinococcus multilocularis	bloom syndrome protein	0.0026	0.1102	0.0884
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0814	0.3432
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0814	0.579
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0014	0.0418	0.1762
Echinococcus multilocularis	geminin	0.0185	1	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.024	0.027
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0011	0.024	0.0543
Schistosoma mansoni	hypothetical protein	0.0185	1	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0029	0.1282	0.2902
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0814	0.1843
Loa Loa (eye worm)	matrix metalloproteinase	0.0026	0.111	0.1251
Schistosoma mansoni	hypothetical protein	0.0185	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Trypanosoma brucei	unspecified product	0.0021	0.0814	0.3432
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0814	0.3432
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0085	0.4418	0.4281
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0814	0.579
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0029	0.1282	0.2902
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2373	0.2672
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.4418	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.2909	0.2316
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0814	0.0589
Brugia malayi	Matrixin family protein	0.0026	0.111	0.1251
Trypanosoma brucei	unspecified product	0.0015	0.0448	0.1887
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0056	0.2769	0.2592
Loa Loa (eye worm)	hypothetical protein	0.0011	0.024	0.027
Brugia malayi	Matrixin family protein	0.0026	0.111	0.1251
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0034	0.1558	0.3528
Loa Loa (eye worm)	hypothetical protein	0.0085	0.4418	0.4976
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0085	0.4418	1
Brugia malayi	Matrixin family protein	0.0026	0.111	0.1251
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0814	0.0917
Loa Loa (eye worm)	hypothetical protein	0.0026	0.111	0.1251
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	0.5
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0018	0.0627	0.1418
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0814	0.3432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0448	0.1887
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Echinococcus granulosus	peptidase Clp S14 family	0.0056	0.2769	0.2592
Echinococcus granulosus	bloom syndrome protein	0.0026	0.1102	0.0884
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0056	0.2769	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Brugia malayi	hypothetical protein	0.0165	0.8878	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0448	0.1887
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0085	0.4418	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1432	0.1613
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0814	0.3432
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.024	0.0543
Brugia malayi	Hemopexin family protein	0.0037	0.1727	0.1946
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0014	0.0418	0.1762

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.13	Inhibition of MMP1 (unknown origin)	ChEMBL.	17275314
log(1/IC50) (binding)	= 5.13	Inhibition of MMP1 (unknown origin)	ChEMBL.	17275314

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

No external resources registered for this compound

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 504086