TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.479 | Formula: C26H24N2O5
H donors: 4 H acceptors: 4 LogP: 3.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H](COc1cc2Cc3c(c2cc1OC)n[nH]c3c1ccc(cc1)c1ccc(cc1)O)O
InChi: 1S/C26H24N2O5/c1-32-23-12-21-18(11-24(23)33-14-20(31)13-29)10-22-25(27-28-26(21)22)17-4-2-15(3-5-17)16-6-8-19(30)9-7-16/h2-9,11-12,20,29-31H,10,13-14H2,1H3,(H,27,28)/t20-/m0/s1
InChiKey: PRDQUWAZRMHOPI-FQEVSTJZSA-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	checkpoint kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	Get druggable targets OG5_130454	All targets in OG5_130454
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130454	All targets in OG5_130454
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454

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
Onchocerca volvulus		0.1025	0.1649	0.4339
Schistosoma mansoni	hypothetical protein	0.0191	0.0212	0.0212
Brugia malayi	Matrixin family protein	0.1025	0.1649	0.1947
Loa Loa (eye worm)	hypothetical protein	0.2052	0.3419	0.4035
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.4985	0.8472	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.4985	0.8472	0.8472
Brugia malayi	Cytochrome P450 family protein	0.0188	0.0207	0.0244
Echinococcus granulosus	geminin	0.0191	0.0212	0.0212
Echinococcus multilocularis	geminin	0.0191	0.0212	0.0212
Schistosoma mansoni	patched 1	0.2052	0.3419	0.343
Loa Loa (eye worm)	cytochrome P450 family protein	0.0188	0.0207	0.0244
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.2338	0.3912	0.5
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.3108	0.5237	0.5237
Loa Loa (eye worm)	hypothetical protein	0.338	0.5706	0.6735
Loa Loa (eye worm)	cytochrome P450 family protein	0.0188	0.0207	0.0244
Brugia malayi	Matrixin family protein	0.1025	0.1649	0.1947
Loa Loa (eye worm)	cytochrome P450 family protein	0.0188	0.0207	0.0244
Loa Loa (eye worm)	hypothetical protein	0.1025	0.1649	0.1947
Onchocerca volvulus	Matrilysin homolog	0.1025	0.1649	0.4339
Loa Loa (eye worm)	matrixin family protein	0.21	0.3502	0.4134
Mycobacterium ulcerans	hydrolase	0.1249	0.2034	0.2211
Echinococcus granulosus	sterol regulatory element binding protein	0.2052	0.3419	0.3419
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.4985	0.8472	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.2052	0.3419	0.343
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.2764	0.4645	0.4645
Echinococcus multilocularis	sterol regulatory element binding protein	0.2052	0.3419	0.343
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.4985	0.8472	0.8499
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.2338	0.3912	1
Echinococcus granulosus	cytochrome P450 2K1	0.0188	0.0207	0.0207
Onchocerca volvulus	Matrix metalloproteinase homolog	0.2274	0.3801	1
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.3108	0.5237	0.5254
Echinococcus granulosus	Niemann Pick C1 protein	0.2052	0.3419	0.3419
Brugia malayi	Cytochrome P450 family protein	0.0188	0.0207	0.0244
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0083	0.0025	0.0025
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.0231	0.0272
Loa Loa (eye worm)	hypothetical protein	0.1249	0.2034	0.2401
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.3349	0.5654	0.5672
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.5853	0.9968	1
Brugia malayi	Matrixin family protein	0.1025	0.1649	0.1947
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.3349	0.5654	0.5654
Loa Loa (eye worm)	hypothetical protein	0.1025	0.1649	0.1947
Schistosoma mansoni	hypothetical protein	0.1075	0.1735	0.1741
Brugia malayi	Hemopexin family protein	0.1075	0.1735	0.2048
Brugia malayi	Cytochrome P450 family protein	0.0188	0.0207	0.0244
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.4985	0.8472	0.8499
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0188	0.0207	0.5
Schistosoma mansoni	lipoxygenase	0.0083	0.0025	0.0025
Loa Loa (eye worm)	matrix metalloproteinase	0.1025	0.1649	0.1947
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.2338	0.3912	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.2338	0.3912	1
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.4985	0.8472	1
Loa Loa (eye worm)	matrixin family protein	0.2274	0.3801	0.4487
Brugia malayi	cytochrome P450	0.0188	0.0207	0.0244
Loa Loa (eye worm)	hypothetical protein	0.4985	0.8472	1
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.2764	0.4645	0.5483
Loa Loa (eye worm)	CYP4Cod1	0.0188	0.0207	0.0244
Echinococcus multilocularis	adam 17 protease	0.5853	0.9968	1
Brugia malayi	Matrixin family protein	0.1025	0.1649	0.1947
Echinococcus multilocularis	Niemann Pick C1 protein	0.2052	0.3419	0.343
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.2764	0.4645	0.466
Loa Loa (eye worm)	hypothetical protein	0.1025	0.1649	0.1947
Echinococcus multilocularis		0.0188	0.0207	0.0207
Echinococcus multilocularis	protein patched	0.2052	0.3419	0.343
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.1249	0.2034	0.2401
Trichomonas vaginalis	conserved hypothetical protein	0.2052	0.3419	0.8656
Brugia malayi	Pre-SET motif family protein	0.0183	0.0199	0.0234
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0592	0.0902	0.0905
Brugia malayi	CHE-14 protein	0.2052	0.3419	0.4035
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.2052	0.3419	0.4035
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.2764	0.4645	0.466
Loa Loa (eye worm)	cytochrome P450	0.0188	0.0207	0.0244
Schistosoma mansoni	hypothetical protein	0.0188	0.0207	0.0207
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.1025	0.1649	0.1655
Onchocerca volvulus		0.0209	0.0242	0.0637
Brugia malayi	Matrixin family protein	0.21	0.3502	0.4134
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.4985	0.8472	1
Onchocerca volvulus		0.1075	0.1735	0.4565
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0083	0.0025	0.0025
Echinococcus granulosus	Protein patched homolog 1	0.2052	0.3419	0.3419
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.4985	0.8472	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.1249	0.2034	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.4985	0.8472	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0183	0.0199	0.0234
Brugia malayi	Protein kinase domain containing protein	0.0202	0.0231	0.0272
Schistosoma mansoni	hypothetical protein	0.0191	0.0212	0.0212
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.1249	0.2034	1
Schistosoma mansoni	cytochrome P450	0.0188	0.0207	0.0207
Brugia malayi	Cytochrome P450 family protein	0.0188	0.0207	0.0244
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.0231	0.0232
Onchocerca volvulus	Matrilysin homolog	0.2274	0.3801	1
Echinococcus multilocularis	protein dispatched 1	0.2052	0.3419	0.343

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (ADMET)	= 3.5 uM	Cytotoxicity against HeLa cells by MTS assay	ChEMBL.	17544271
EC50 (ADMET)	= 3.5 uM	Cytotoxicity against HeLa cells by MTS assay	ChEMBL.	17544271
IC50 (binding)	= 0.1 nM	Inhibition of Chk1	ChEMBL.	17544271
IC50 (binding)	= 0.1 nM	Inhibition of Chk1	ChEMBL.	17544271

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17544271

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: CHEMBL247646

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 459985