TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.428 | Formula: C24H21NO4
H donors: 1 H acceptors: 2 LogP: 4.43 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)C1N(CCc2c1cc1OCOc1c2)C(=O)c1ccc(cc1)C
InChi: 1S/C24H21NO4/c1-15-5-7-16(8-6-15)24(27)25-10-9-17-12-21-22(29-14-28-21)13-20(17)23(25)18-3-2-4-19(26)11-18/h2-8,11-13,23,26H,9-10,14H2,1H3
InChiKey: GGKBIUUJJSLGHA-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	kinesin family member 11	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	kinesin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium hominis	kinesin-like boursin	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus granulosus	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium falciparum	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Loa Loa (eye worm)	kinesin-like protein KLP2	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium vivax	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Giardia lamblia	Kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma mansoni	kinesin eg-5	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium yoelii	Kinesin motor domain, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma japonicum	ko:K10398 kinesin family member 11, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium parvum	kinesin-like boursin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus multilocularis	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium knowlesi	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Neospora caninum	hypothetical protein	Get druggable targets OG5_128460	All targets in OG5_128460
Toxoplasma gondii	kinesin motor domain-containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Brugia malayi	Kinesin motor domain containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium berghei	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460

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
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0056	0.139	0.2787
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0042	0.0746	0.113
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0296	0.0005
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.4193	1
Giardia lamblia	GTOR	0.0056	0.139	0.9047
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0112	0.3886	0.9211
Loa Loa (eye worm)	phosphatidylinositol 3	0.0056	0.139	0.1466
Plasmodium vivax	kinesin-5	0.0032	0.0307	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0433	0.0356
Giardia lamblia	Kinesin-5	0.0032	0.0307	0.064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0419	0.032
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0903	0.1562
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0056	0.139	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0607	0.0803
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0056	0.139	0.1282
Plasmodium falciparum	kinesin-5	0.0032	0.0307	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2368	0.2789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.139	0.281
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0903	0.1562
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0078	0.2368	0.5304
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0042	0.0746	0.052
Echinococcus multilocularis	kinesin family 1	0.0247	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0056	0.139	0.2533
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0078	0.2368	0.1136
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.4193	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0556	0.0671
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0045	0.0905	0.6514
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0082	0.2571	0.5839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0903	0.1562
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0042	0.0746	0.1157
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0042	0.0746	0.113
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0042	0.0746	0.0817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.1042	0.1918
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0042	0.0746	0.1157
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.4193	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0684	0.0511
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.7698	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0045	0.0905	0.1243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0433	0.0356
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0028	0.0137	0.0985
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0056	0.139	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Entamoeba histolytica	hypothetical protein	0.0095	0.3135	0.7278
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.4193	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0056	0.139	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0296	0.0005
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0082	0.2571	0.5839
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.4193	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.139	0.281
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0296	0.0005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0078	0.2368	0.1136
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0439	0.0179
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0054	0.131	0.2582
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0059	0.1513	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0056	0.139	0.2787
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.022	0.8756	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0903	0.1562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0296	0.0005
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0042	0.0746	0.5364
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0419	0.032
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.139	0.281
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0056	0.139	0.2787
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0042	0.0746	0.1157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0903	0.1562
Schistosoma mansoni	hypothetical protein	0.0215	0.8553	0.9759
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0056	0.139	0.2533
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0095	0.3135	0.7278
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0056	0.139	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0101	0.3422	0.8016
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4193	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0043	0.0781	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0433	0.0356
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.022	0.8756	0.8556
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0781	0.1248
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4193	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.022	0.8756	0.8556
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0042	0.0746	0.113

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.06 uM	Inhibition of human recombinant Eg5 ATPase activity expressed in Escherichia coli after 30 mins by malachite green-based spectrophotometric analysis	ChEMBL.	23434636
Ratio IC50 (binding)	> 100	Ratio of monastrol IC50 to compound IC50 for Eg5 (unknown origin)	ChEMBL.	23434636

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: CHEMBL2347654

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 1760011