TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.507 | Formula: C24H21N3O2S
H donors: 2 H acceptors: 1 LogP: 4.75 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(c1ccccc1)Oc1cccc2c1cc(s2)C(=N)N)NCc1ccccc1
InChi: 1S/C24H21N3O2S/c25-23(26)21-14-18-19(12-7-13-20(18)30-21)29-22(17-10-5-2-6-11-17)24(28)27-15-16-8-3-1-4-9-16/h1-14,22H,15H2,(H3,25,26)(H,27,28)
InChiKey: RPMUVLQJQRPMOJ-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	plasminogen activator, urokinase	Starlite/ChEMBL	References
Homo sapiens	coagulation factor IX	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	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
Echinococcus granulosus	Mastin	plasminogen activator, urokinase	414 aa	340 aa	24.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	egf-like domain protein	0.0032	0.018	0.0144
Echinococcus multilocularis	thymidylate synthase	0.0111	0.2734	0.2707
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2206	0.2177
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0262	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0262	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3921	0.4431
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0262	0.0257
Plasmodium falciparum	cysteine repeat modular protein 1	0.0035	0.0284	0.0594
Echinococcus multilocularis	geminin	0.0334	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2206	0.2177
Schistosoma mansoni	thyroid hormone receptor	0.0147	0.3914	0.3891
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0262	0.1988
Brugia malayi	Fibulin-1 precursor	0.0032	0.018	0.0369
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.132	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0262	0.0257
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0262	0.058
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0032	0.018	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0262	0.0257
Echinococcus granulosus	thymidylate synthase	0.0111	0.2734	0.2707
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0451	0.1357
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0035	0.0284	0.0594
Onchocerca volvulus		0.0111	0.2734	1
Onchocerca volvulus		0.0035	0.0262	0.0641
Echinococcus multilocularis	laminin	0.0032	0.018	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0032	0.018	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0032	0.018	0.0163
Echinococcus granulosus	dihydrofolate reductase	0.0045	0.06	0.0565
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0451	0.3419
Schistosoma mansoni	dihydrofolate reductase	0.0045	0.06	0.0565
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0262	0.1988
Brugia malayi	beta-lactamase family protein	0.0035	0.0262	0.058
Echinococcus granulosus	Tolloid protein 1	0.0032	0.018	0.0144
Entamoeba histolytica	hypothetical protein	0.0039	0.0397	0.5
Echinococcus multilocularis	dihydrofolate reductase	0.0045	0.06	0.0565
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0358	0.1004
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0262	0.1988
Brugia malayi	hypothetical protein	0.0053	0.0845	0.208
Onchocerca volvulus	Arrow homolog	0.0032	0.018	0.033
Loa Loa (eye worm)	hypothetical protein	0.0032	0.018	0.0163
Echinococcus granulosus	laminin	0.0032	0.018	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0262	0.0257
Loa Loa (eye worm)	thymidylate synthase	0.0111	0.2734	0.3077
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0262	0.1988
Echinococcus granulosus	muscleblind protein	0.0147	0.3921	0.3898
Schistosoma mansoni	hypothetical protein	0.0297	0.8802	0.8797
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2206	0.2177
Toxoplasma gondii	kringle domain-containing protein	0.0035	0.0284	0.0594
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2206	0.2177
Brugia malayi	thymidylate synthase	0.0111	0.2734	0.6943
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0156	0.4203	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0397	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.0262	0.058
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0284	0.0056
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0053	0.0845	0.1479
Brugia malayi	Dihydrofolate reductase	0.0045	0.06	0.145
Schistosoma mansoni	hypothetical protein	0.0334	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0032	0.018	0.0369
Loa Loa (eye worm)	dihydrofolate reductase	0.0045	0.06	0.0642
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2206	0.2177
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3921	0.4431
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0156	0.4203	1
Echinococcus granulosus	chromobox protein 1	0.0067	0.132	0.1288
Echinococcus multilocularis	chromobox protein 1	0.0067	0.132	0.1288
Echinococcus granulosus	snurportin 1	0.0297	0.8802	0.8797
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0358	0.2714
Entamoeba histolytica	hypothetical protein	0.0039	0.0397	0.5
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0032	0.018	0.0163
Schistosoma mansoni	hypothetical protein	0.0136	0.3559	0.3535
Echinococcus multilocularis	muscleblind protein 1	0.0147	0.3921	0.3898
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0111	0.2734	0.4054
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0156	0.4203	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0035	0.0284	0.0248
Brugia malayi	hypothetical protein	0.0039	0.0397	0.0925
Loa Loa (eye worm)	hypothetical protein	0.003	0.0093	0.0064
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0111	0.2734	0.2707
Onchocerca volvulus		0.0035	0.0262	0.0641
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0262	0.1988
Schistosoma mansoni	hypothetical protein	0.0035	0.0284	0.0248
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0262	0.0257
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0284	0.0637
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0045	0.06	0.1367
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0262	0.0226
Toxoplasma gondii	ABC1 family protein	0.0035	0.0262	0.0541
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0397	0.0361
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0262	0.0541
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0032	0.018	0.0344
Echinococcus multilocularis	Tolloid protein 1	0.0032	0.018	0.0144
Brugia malayi	chromobox protein homolog 3	0.0038	0.0358	0.0827
Leishmania major	hypothetical protein, conserved	0.0035	0.0284	0.0056
Mycobacterium tuberculosis	Hypothetical protein	0.0053	0.0845	0.0956
Schistosoma mansoni	chromobox protein	0.0067	0.132	0.1288
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0397	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0284	0.0282
Echinococcus multilocularis	fibrillin 1	0.0032	0.018	0.0144
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2206	0.2177
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0111	0.2734	1
Brugia malayi	Kringle domain containing protein	0.0035	0.0284	0.0637
Loa Loa (eye worm)	TK/ROR protein kinase	0.0035	0.0284	0.0282
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0156	0.4203	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0297	0.8802	1
Brugia malayi	RNA, U transporter 1	0.0079	0.1707	0.43
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.2206	0.2475
Brugia malayi	dihydrofolate reductase family protein	0.0045	0.06	0.145
Onchocerca volvulus		0.0035	0.0262	0.0641
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0358	0.2714
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0397	0.0361
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.2206	0.5585
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0045	0.06	0.1367
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0262	0.0226
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0032	0.018	0.0344
Trichomonas vaginalis	esterase, putative	0.0035	0.0262	0.1988
Mycobacterium ulcerans	thymidylate synthase	0.0111	0.2734	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0262	0.0226
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.6358	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0067	0.132	0.1464
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.132	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0262	0.0226
Brugia malayi	Heterochromatin protein 1	0.0067	0.132	0.3303
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0136	0.3559	0.3535
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0136	0.3559	0.3535
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0451	0.3419
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2206	0.2177
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0045	0.06	0.0554
Entamoeba histolytica	hypothetical protein	0.0039	0.0397	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0156	0.4203	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0262	0.0541
Brugia malayi	Muscleblind-like protein	0.0147	0.3921	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0358	0.0366
Echinococcus granulosus	tissue type plasminogen activator	0.0035	0.0284	0.0248
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0156	0.4203	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.018	0.0163
Trichomonas vaginalis	conserved hypothetical protein	0.0053	0.0845	0.6402
Schistosoma mansoni	hypothetical protein	0.0334	1	1
Brugia malayi	beta-lactamase	0.0035	0.0262	0.058
Schistosoma mansoni	chromobox protein	0.0067	0.132	0.1288
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0032	0.018	0.0163
Echinococcus multilocularis	chromobox protein 1	0.0067	0.132	0.1288
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0147	0.3914	0.3891
Echinococcus multilocularis	snurportin 1	0.0297	0.8802	0.8797
Echinococcus multilocularis	muscleblind protein	0.0147	0.3921	0.3898
Schistosoma mansoni	hypothetical protein	0.0039	0.0397	0.0361
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0262	0.0257
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0032	0.018	0.0163
Echinococcus granulosus	chromobox protein 1	0.0067	0.132	0.1288
Chlamydia trachomatis	dihydrofolate reductase	0.0045	0.06	0.5
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0032	0.018	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0032	0.018	0.0163
Onchocerca volvulus		0.0035	0.0284	0.0724
Schistosoma mansoni	thyroid hormone receptor	0.0147	0.3914	0.3891

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.39 uM	Inhibition of human recombinant factor 9a by amidolytic assay	ChEMBL.	20121197
Ki (binding)	= 0.51 uM	Inhibition of uPA	ChEMBL.	20121197
Ki (binding)	= 0.95 uM	Inhibition of factor 10a by amidolytic assay	ChEMBL.	20121197

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: CHEMBL597554

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 1093372