TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.982 | Formula: C30H23ClN4O3
H donors: 3 H acceptors: 3 LogP: 4.58 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc(cc1)n1ccccc1=O)N[C@H]1Cc2c([C@H]1NC(=O)c1ccc3c(c1)[nH]cc3Cl)cccc2
InChi: 1S/C30H23ClN4O3/c31-24-17-32-25-16-20(10-13-23(24)25)30(38)34-28-22-6-2-1-5-19(22)15-26(28)33-29(37)18-8-11-21(12-9-18)35-14-4-3-7-27(35)36/h1-14,16-17,26,28,32H,15H2,(H,33,37)(H,34,38)/t26-,28+/m0/s1
InChiKey: RUMPPJZJXYFOPS-XTEPFMGCSA-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 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0106	0.0316	0.5046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0418	0.2784	0.894
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Echinococcus multilocularis	Zinc finger, PHD finger	0.0083	0.0129	0.0129
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0106	0.0316	0.0577
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0179	0.0892	0.3204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0588	0.4126	0.4126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0106	0.0316	0.0766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0047	0.0168
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.133	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0083	0.0129	0.0129
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0072	0.0047	0.1478
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0356	0.2287	0.8213
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0106	0.0316	0.0577
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0588	0.4126	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Loa Loa (eye worm)	phosphatidylinositol 3	0.0113	0.037	0.102
Loa Loa (eye worm)	phosphatidylinositol 3	0.0106	0.0316	0.0872
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0083	0.0129	0.0463
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0106	0.0316	0.5046
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0083	0.0129	0.0463
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0106	0.0316	0.0316
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0106	0.0316	0.0577
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0259	0.1524	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0242	0.139	0.4991
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0083	0.0129	0.0414
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0083	0.0129	0.0129
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0113	0.037	0.1188
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0418	0.2784	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0083	0.0129	0.4081
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0242	0.139	0.139
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0083	0.0129	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0106	0.0316	0.1136
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0072	0.0047	0.0746
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0106	0.0316	0.0577
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0106	0.0316	0.5046
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0386	0.2528	0.9078
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0083	0.0129	0.0463
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0146	0.0627	0.2251
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0083	0.0129	0.0463
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0146	0.0627	0.2251
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0106	0.0316	0.0316
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0083	0.0129	0.0129
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0106	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0525	0.3628	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0083	0.0129	0.0463
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0169	0.0815	0.2927
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0146	0.0627	0.2251
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0106	0.0316	0.0577
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0106	0.0316	0.1015
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0106	0.0316	0.0316
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0106	0.0316	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0242	0.139	0.383
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0106	0.0316	0.0316
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0146	0.0627	0.2251
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0146	0.0627	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0106	0.0316	0.5046
Giardia lamblia	GTOR	0.0106	0.0316	0.068
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0322	0.2021	0.726
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0106	0.0316	0.1015
Entamoeba histolytica	hypothetical protein	0.0356	0.2287	0.8213
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0083	0.0129	0.4081
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0418	0.2784	0.894
Leishmania major	hypothetical protein, conserved	0.0493	0.3371	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0106	0.0316	0.5046
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0418	0.2784	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0047	0.0129
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0418	0.2784	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0083	0.0129	0.0414
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.0047	0.0168
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0242	0.139	0.139
Loa Loa (eye worm)	phosphatidylinositol 3	0.0106	0.0316	0.0872
Trypanosoma cruzi	target of rapamycin kinase 3	0.0106	0.0316	0.1015
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0083	0.0129	0.0463
Trypanosoma cruzi	hypothetical protein, conserved	0.046	0.3114	1
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0083	0.0129	0.0313
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0106	0.0316	0.1015
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0083	0.0129	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0322	0.2021	0.726
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0418	0.2784	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0588	0.4126	0.4126
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0146	0.0627	0.1519
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0146	0.0627	0.2251
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0146	0.0627	0.2251
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0083	0.0129	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0869	0.2394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0316	0.1136
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0418	0.2784	1
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0083	0.0129	0.2059
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0083	0.0129	0.0313
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0106	0.0316	0.1015
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0146	0.0627	0.2012

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 5.5 uM	Anticoagulant potency in human plasma assessed as concentration required to double prothrombin time	ChEMBL.	17643988
Ki (binding)	= 0.84 nM	Inhibition of human factor 10a	ChEMBL.	17643988
Ki (binding)	= 0.84 nM	Inhibition of human factor 10a	ChEMBL.	17643988

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: CHEMBL398776

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 446138