TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 589.708 | Formula: C30H35N7O4S
H donors: 3 H acceptors: 5 LogP: 2.63 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1
InChi: 1S/C30H35N7O4S/c31-30(32)33-16-6-10-22(27(40)29-35-21-9-4-5-11-24(21)42-29)34-28(41)23-14-13-20-17-36(18-26(39)37(20)23)25(38)15-12-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18H2,(H,34,41)(H4,31,32,33)/t20-,22-,23-/m0/s1
InChiKey: ORLJEHHINDEMRP-PMVMPFDFSA-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	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 1 (trypsin 1)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Trypsin family protein	0.0117	0.0891	0.1117
Echinococcus multilocularis	microtubule associated protein 2	0.076	0.7631	0.9565
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0098	0.069	0.0865
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0207	0.1836	0.2302
Mycobacterium ulcerans	thymidylate synthase	0.0793	0.7978	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.006	0.0294	0.0368
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0398	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0891	0.1117
Echinococcus multilocularis	mitogen activated protein kinase	0.0056	0.0255	0.032
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.0218	0.0273
Brugia malayi	Dihydrofolate reductase	0.0505	0.4955	0.6211
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0986	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0505	0.4955	0.6157
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0505	0.4955	0.6042
Loa Loa (eye worm)	thymidylate synthase	0.0793	0.7978	1
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0098	0.069	0.0457
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0098	0.069	0.0446
Echinococcus granulosus	thymidylate synthase	0.0793	0.7978	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0398	0.0499
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0207	0.1836	0.2302
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0098	0.069	0.0457
Loa Loa (eye worm)	MBCTL1	0.006	0.0294	0.0368
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0056	0.0255	0.032
Schistosoma mansoni	microtubule-associated protein tau	0.076	0.7631	0.9565
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0098	0.069	0.0865
Loa Loa (eye worm)	dihydrofolate reductase	0.0505	0.4955	0.6211
Echinococcus granulosus	mitogen activated protein kinase 3	0.0056	0.0255	0.032
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0098	0.069	0.0865
Brugia malayi	dihydrofolate reductase family protein	0.0505	0.4955	0.6211
Loa Loa (eye worm)	hypothetical protein	0.006	0.0294	0.0368
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0056	0.0255	0.032
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.0218	0.0273
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0398	0.0499
Echinococcus granulosus	dihydrofolate reductase	0.0505	0.4955	0.6211
Onchocerca volvulus		0.0053	0.0218	0.0018
Onchocerca volvulus		0.0064	0.0341	0.0176
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0339	0.322	0.4035
Schistosoma mansoni	folylpolyglutamate synthase	0.0098	0.069	0.0865
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0398	0.0499
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0398	0.0499
Brugia malayi	thymidylate synthase	0.0793	0.7978	1
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0098	0.069	0.069
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0398	0.0499
Brugia malayi	TAR-binding protein	0.007	0.0398	0.0499
Brugia malayi	mbt repeat family protein	0.0053	0.0218	0.0273
Echinococcus granulosus	mitogen activated protein kinase	0.0056	0.0255	0.032
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0098	0.069	0.1292
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0986	1	1
Loa Loa (eye worm)	FolC protein	0.0098	0.069	0.0865
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0793	0.7978	1
Trypanosoma brucei	protein kinase, putative	0.0056	0.0255	0.0255
Treponema pallidum	folylpolyglutamate synthetase (folC)	0.0098	0.069	0.5
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0098	0.069	0.069
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.0064	0.0341	0.029
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0398	0.0499
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.0255	0.032
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0291	0.272	1
Chlamydia trachomatis	dihydrofolate reductase	0.0505	0.4955	0.5
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0098	0.069	0.0865
Brugia malayi	MAP kinase sur-1	0.0056	0.0255	0.032
Brugia malayi	FolC bifunctional protein	0.0098	0.069	0.0865
Echinococcus granulosus	snurportin 1	0.0339	0.322	0.4035
Brugia malayi	mbt repeat family protein	0.0053	0.0218	0.0273
Schistosoma mansoni	hypothetical protein	0.0319	0.3014	0.3777
Trichomonas vaginalis	conserved hypothetical protein	0.0377	0.3621	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0793	0.7978	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.0218	0.0273
Loa Loa (eye worm)	RNA binding protein	0.007	0.0398	0.0499
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0117	0.0891	0.1117
Schistosoma mansoni	myelin transcription factor 1 myt1	0.006	0.0294	0.0368
Echinococcus granulosus	histone acetyltransferase MYST2	0.006	0.0294	0.0368
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.0218	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0218	0.0273
Giardia lamblia	Kinase, CMGC MAPK	0.0056	0.0255	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.0218	0.0273
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.006	0.0294	0.0368
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0117	0.0891	0.1117
Schistosoma mansoni	hypothetical protein	0.0339	0.322	0.4035
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0398	0.0499
Mycobacterium tuberculosis	Hypothetical protein	0.0377	0.3621	0.446
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0793	0.7978	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0986	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0986	1	1
Leishmania major	folylpolyglutamate synthetase	0.0098	0.069	0.0446
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.0291	0.272	0.3115
Echinococcus multilocularis	snurportin 1	0.0339	0.322	0.4035
Brugia malayi	RNA, U transporter 1	0.009	0.0613	0.0769
Echinococcus multilocularis	dihydrofolate reductase	0.0505	0.4955	0.6211
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.0218	0.0273
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.0218	0.0273
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0291	0.272	0.3115
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0986	1	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0891	0.1117
Echinococcus granulosus	microtubule associated protein 2	0.076	0.7631	0.9565
Onchocerca volvulus		0.0106	0.0782	0.0744
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0098	0.069	0.0734
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0056	0.0255	0.0255
Echinococcus granulosus	tar DNA binding protein	0.007	0.0398	0.0499
Schistosoma mansoni	dihydrofolate reductase	0.0505	0.4955	0.6211
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.006	0.0294	0.0368
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0098	0.069	0.0625
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.0218	0.0018
Brugia malayi	hypothetical protein	0.0377	0.3621	0.4539
Echinococcus multilocularis	thymidylate synthase	0.0793	0.7978	1
Brugia malayi	RNA binding protein	0.007	0.0398	0.0499
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.0218	0.0273
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0377	0.3621	0.3454
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0098	0.069	0.069
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0056	0.0255	0.0255
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0098	0.069	0.069
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0398	0.0499
Onchocerca volvulus		0.0117	0.0891	0.0884
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0098	0.069	0.0446
Echinococcus multilocularis	histone acetyltransferase MYST2	0.006	0.0294	0.0368
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0505	0.4955	0.6042
Onchocerca volvulus		0.0793	0.7978	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 1 nM	Inhibition of human Thrombin	ChEMBL.	10206546
IC50 (binding)	< 1 nM	In vitro inhibitory activity against human trypsin	ChEMBL.	10206546
IC50 (binding)	< 1 nM	Inhibition of human alpha-thrombin	ChEMBL.	18053726
IC50 (binding)	< 1 nM	Inhibition of human Thrombin	ChEMBL.	10206546
IC50 (binding)	< 1 nM	In vitro inhibitory activity against human trypsin	ChEMBL.	10206546
IC50 (binding)	< 1 nM	Inhibition of human alpha-thrombin	ChEMBL.	18053726
Selectivity (binding)	= 1	Selectivity ratio for trypsin and thrombin (FIIa)	ChEMBL.	10206546

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: CHEMBL352928

Bibliographic References

2 literature references were 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 287022