TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.546 | Formula: C28H28N4O4
H donors: 3 H acceptors: 3 LogP: 4.4 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2Cc3c(c2cc1OC(=O)NCCN(C)C)n[nH]c3c1ccc(cc1)c1ccc(cc1)O
InChi: 1S/C28H28N4O4/c1-32(2)13-12-29-28(34)36-25-16-22-20(15-24(25)35-3)14-23-26(30-31-27(22)23)19-6-4-17(5-7-19)18-8-10-21(33)11-9-18/h4-11,15-16,33H,12-14H2,1-3H3,(H,29,34)(H,30,31)
InChiKey: CCLXOPFTOAZULB-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	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
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	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

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
Chlamydia trachomatis	sulfite reductase	0.004	0.1367	1
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0036	0.1169	0.4411
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0036	0.1169	0.1147
Trichomonas vaginalis	sulfite reductase, putative	0.0065	0.2618	0.2601
Leishmania major	4-coumarate:coa ligase-like protein	0.0018	0.0271	0.0952
Treponema pallidum	flavodoxin	0.0025	0.0599	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0038	0.0014
Entamoeba histolytica	acyl-coA synthetase, putative	0.0018	0.0271	0.2159
Loa Loa (eye worm)	glutaminase 2	0.0211	1	1
Giardia lamblia	Hypothetical protein	0.0057	0.2247	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0018	0.0271	0.2159
Mycobacterium ulcerans	acyl-CoA synthetase	0.0018	0.0271	0.0234
Plasmodium vivax	acyl-CoA synthetase, putative	0.0014	0.0038	0.0052
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0025	0.0599	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0271	0.0248
Echinococcus granulosus	methionine synthase reductase	0.004	0.1367	0.5177
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0036	0.1169	0.4411
Entamoeba histolytica	type A flavoprotein, putative	0.0025	0.0599	0.502
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0036	0.1169	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0271	0.0248
Mycobacterium ulcerans	acyl-CoA synthetase	0.0018	0.0271	0.0234
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0065	0.2618	0.2601
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0025	0.0599	0.2214
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0018	0.0271	0.0234
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.004	0.1367	0.1346
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0065	0.2618	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0018	0.0271	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0014	0.0038	0.028
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0038	0.0014
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0026	0.0674	0.2507
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.0036	0.1169	0.4411
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0036	0.1169	0.1147
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0036	0.1169	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0271	0.0248
Plasmodium falciparum	nitric oxide synthase, putative	0.0065	0.2618	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0038	0.0014
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.9572	0.9571
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0271	0.2016
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0018	0.0271	0.0234
Entamoeba histolytica	type A flavoprotein, putative	0.0025	0.0599	0.502
Leishmania major	cytochrome P450 reductase, putative	0.0057	0.2247	0.8567
Loa Loa (eye worm)	glutaminase	0.0211	1	1
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0039	0.1345	1
Brugia malayi	FAD binding domain containing protein	0.0065	0.2618	0.2601
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0018	0.0271	0.5
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0036	0.1169	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0065	0.2618	1
Trypanosoma brucei	lanosterol synthase	0.0039	0.1345	0.5093
Mycobacterium ulcerans	hypothetical protein	0.0018	0.0271	0.0234
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0271	0.0234
Entamoeba histolytica	type A flavoprotein, putative	0.0025	0.0599	0.502
Leishmania major	lanosterol synthase, putative	0.003	0.0851	0.3189
Trypanosoma cruzi	lanosterol synthase, putative	0.0039	0.1345	0.5093
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0033	0.0995	0.0973
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0025	0.0599	0.0576
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0599	0.2214
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0018	0.0271	0.0234
Mycobacterium ulcerans	glutaminase	0.0211	1	1
Brugia malayi	flavodoxin family protein	0.0065	0.2618	0.2601
Schistosoma mansoni	diflavin oxidoreductase	0.0032	0.097	0.0949
Loa Loa (eye worm)	flavodoxin family protein	0.0025	0.0599	0.0576
Toxoplasma gondii	flavodoxin domain-containing protein	0.0032	0.097	0.8269
Giardia lamblia	Prenyltransferase	0.0036	0.1169	0.5149
Brugia malayi	AMP-binding enzyme family protein	0.0018	0.0271	0.0248
Toxoplasma gondii	flavodoxin domain-containing protein	0.0032	0.097	0.8269
Brugia malayi	AMP-binding enzyme family protein	0.0018	0.0271	0.0248
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0036	0.1169	0.1147
Brugia malayi	FAD binding domain containing protein	0.004	0.1367	0.1346
Schistosoma mansoni	cytochrome P450 reductase	0.0065	0.2618	0.2601
Trypanosoma cruzi	p450 reductase, putative	0.0065	0.2618	1
Brugia malayi	AMP-binding enzyme family protein	0.0018	0.0271	0.0248
Echinococcus multilocularis	methionine synthase reductase	0.004	0.1367	0.5177
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0038	0.0014
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0025	0.0599	0.2214
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0065	0.2618	0.2591
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0038	0.0014
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0065	0.2618	1
Trypanosoma cruzi	lanosterol synthase, putative	0.0039	0.1345	0.5093
Leishmania major	4-coumarate:coa ligase-like protein	0.0018	0.0271	0.0952
Leishmania major	hypothetical protein, conserved	0.0025	0.0599	0.2214
Leishmania major	farnesyltransferase beta subunit	0.0036	0.1169	0.4411
Brugia malayi	flavodoxin family protein	0.0025	0.0599	0.0576
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0036	0.1169	0.4411
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0036	0.1169	0.1147
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0065	0.2618	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0025	0.0599	0.0576
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0065	0.2618	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0018	0.0271	0.2159
Giardia lamblia	Nitric oxide synthase, inducible	0.0057	0.2247	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0065	0.2618	1
Plasmodium falciparum	acyl-CoA synthetase	0.0014	0.0038	0.0052
Loa Loa (eye worm)	FAD binding domain-containing protein	0.004	0.1367	0.1346
Plasmodium vivax	flavodoxin domain containing protein	0.0057	0.2247	0.8567
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0065	0.2618	1
Trichomonas vaginalis	glutaminase, putative	0.0211	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0057	0.2247	0.2228
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0025	0.0599	0.2214
Entamoeba histolytica	type A flavoprotein, putative	0.0025	0.0599	0.502
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0065	0.2618	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0065	0.2618	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0018	0.0271	0.0234
Entamoeba histolytica	type A flavoprotein, putative	0.0025	0.0599	0.502
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0036	0.1169	0.4411
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0018	0.0271	0.2016
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0036	0.1169	0.1147
Onchocerca volvulus		0.0018	0.0271	1
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0036	0.1169	1
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0036	0.1169	0.1147
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0025	0.0599	0.0576
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.9572	0.9571
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0036	0.1169	0.4411
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0025	0.0599	0.2214
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0025	0.0599	0.2214
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0036	0.1169	0.4411
Schistosoma mansoni	glutaminase	0.0211	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0065	0.2618	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0065	0.2618	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0065	0.2618	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0025	0.0599	0.2214
Brugia malayi	Protein kinase domain containing protein	0.0202	0.9572	0.9571
Leishmania major	4-coumarate:coa ligase-like protein	0.0018	0.0271	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2618	0.2601
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0036	0.1169	0.1147
Leishmania major	p450 reductase, putative	0.0065	0.2618	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0065	0.2618	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 40 nM	Inhibition of Chk1	ChEMBL.	17544271
IC50 (binding)	= 40 nM	Inhibition of Chk1	ChEMBL.	17544271

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

No external resources registered for this compound

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 460047