TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.423 | Formula: C21H22N4O5
H donors: 3 H acceptors: 3 LogP: 0.73 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC12[C@@H]3N[C@@H]3CN1C1=C([C@@H]2COC(=O)N)C(=O)C(=C(C1=O)C)Nc1ccccc1
InChi: 1S/C21H22N4O5/c1-10-15(23-11-6-4-3-5-7-11)18(27)14-12(9-30-20(22)28)21(29-2)19-13(24-19)8-25(21)16(14)17(10)26/h3-7,12-13,19,23-24H,8-9H2,1-2H3,(H2,22,28)/t12-,13+,19+,21?/m0/s1
InChiKey: DGUOEMCUTWLIGZ-GKQYAISLSA-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

No curated genes were found associated with this compound

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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0279	0.0761	0.2004
Schistosoma mansoni	smad1 5 8 and	0.0192	0.0446	0.1002
Loa Loa (eye worm)	Smad1	0.0192	0.0446	0.0446
Brugia malayi	hypothetical protein	0.0182	0.041	0.041
Schistosoma mansoni	smad	0.0192	0.0446	0.1002
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0279	0.0761	0.0761
Echinococcus granulosus	mothers against decapentaplegic 6	0.0086	0.0059	0.0156
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0974	0.3292	0.8667
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0336	0.0968	0.2941
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0974	0.3292	1
Loa Loa (eye worm)	transcription factor SMAD2	0.2817	1	1
Schistosoma mansoni	tar DNA-binding protein	0.1113	0.3798	0.8542
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0785	0.2605	0.6859
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0192	0.0446	0.1002
Brugia malayi	Smad1	0.0192	0.0446	0.0446
Brugia malayi	MH1 domain containing protein	0.0106	0.0133	0.0133
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0598	0.1922	0.5061
Brugia malayi	hypothetical protein	0.0281	0.077	0.077
Schistosoma mansoni	Smad4	0.0086	0.0059	0.0133
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0279	0.0761	0.0761
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Giardia lamblia	Replication factor C, subunit 1	0.007	0.000000097987	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0133	0.0133
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0336	0.0968	0.2941
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0195	0.0458	0.1205
Loa Loa (eye worm)	hypothetical protein	0.1291	0.4446	0.4446
Schistosoma mansoni	hypothetical protein	0.1291	0.4446	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0435	0.1332	0.4046
Toxoplasma gondii	ATPase, AAA family protein	0.007	0.000000097987	0.00000029765
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0638	0.2071	0.5452
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.007	0.000000097987	1
Brugia malayi	MH2 domain containing protein	0.0086	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0737	0.2428	0.2428
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0195	0.0458	0.1205
Echinococcus multilocularis	smad	0.0192	0.0446	0.1173
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0182	0.041	0.108
Schistosoma mansoni	hypothetical protein	0.0598	0.1922	0.4323
Trichomonas vaginalis	replication factor C large subunit, putative	0.007	0.000000097987	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0598	0.1922	0.1922
Brugia malayi	MH2 domain containing protein	0.0192	0.0446	0.0446
Loa Loa (eye worm)	MH2 domain-containing protein	0.0086	0.0059	0.0059
Loa Loa (eye worm)	RNA binding protein	0.1113	0.3798	0.3798
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.007	0.000000097987	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0192	0.0446	0.1173
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0336	0.0968	0.2941
Trypanosoma brucei	PAB1-binding protein , putative	0.0435	0.1332	1
Echinococcus granulosus	tar DNA binding protein	0.1113	0.3798	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0336	0.0968	0.2941
Echinococcus granulosus	Smad4	0.0192	0.0446	0.1173
Echinococcus multilocularis	GPCR, family 2	0.0598	0.1922	0.5061
Echinococcus granulosus	smad	0.0192	0.0446	0.1173
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0182	0.041	0.108
Brugia malayi	hypothetical protein	0.0597	0.192	0.192
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0086	0.0059	0.0244
Brugia malayi	Latrophilin receptor protein 2	0.0598	0.1922	0.1922
Toxoplasma gondii	hypothetical protein	0.0336	0.0968	0.2941
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0279	0.0761	0.2004
Loa Loa (eye worm)	MH2 domain-containing protein	0.0192	0.0446	0.0446
Brugia malayi	mothers against decapentaplegic homolog 3	0.0086	0.0059	0.0059
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Brugia malayi	MH1 domain containing protein	0.0192	0.0446	0.0446
Schistosoma mansoni	peptidase Clp (S14 family)	0.0974	0.3292	0.7404
Plasmodium falciparum	ataxin-2 like protein, putative	0.0435	0.1332	0.4046
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0086	0.0059	0.0156
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0737	0.2428	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0279	0.0761	0.2004
Schistosoma mansoni	transcription factor LCR-F1	0.0182	0.041	0.0923
Schistosoma mansoni	smad	0.0086	0.0059	0.0133
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0638	0.2071	0.5
Schistosoma mansoni	chromosome transmission fidelity factor	0.007	0.000000097987	0.00000022037
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1889	0.6622	0.6622
Schistosoma mansoni	hypothetical protein	0.0598	0.1922	0.4323
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0435	0.1332	0.4046
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0974	0.3292	1
Brugia malayi	Probable ClpP-like protease	0.0974	0.3292	0.3292
Loa Loa (eye worm)	hypothetical protein	0.1889	0.6622	0.6622
Schistosoma mansoni	tar DNA-binding protein	0.1113	0.3798	0.8542
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0638	0.2071	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0598	0.1922	0.1922
Echinococcus granulosus	mothers against decapentaplegic 5	0.0192	0.0446	0.1173
Brugia malayi	TAR-binding protein	0.1113	0.3798	0.3798
Brugia malayi	MH2 domain containing protein	0.0192	0.0446	0.0446
Schistosoma mansoni	hypothetical protein	0.0598	0.1922	0.4323
Echinococcus multilocularis	tar DNA binding protein	0.1113	0.3798	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0279	0.0761	0.2004
Brugia malayi	MH1 domain containing protein	0.0192	0.0446	0.0446
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Entamoeba histolytica	hypothetical protein	0.0182	0.041	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.0086	0.0059	0.0156
Leishmania major	hypothetical protein, conserved	0.0435	0.1332	0.5
Echinococcus multilocularis	Smad4	0.0192	0.0446	0.1173
Brugia malayi	hypothetical protein	0.0435	0.1332	0.1332
Echinococcus granulosus	peptidase Clp S14 family	0.0638	0.2071	0.5452
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0598	0.1922	0.5061
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0638	0.2071	0.629
Schistosoma mansoni	tar DNA-binding protein	0.1113	0.3798	0.8542
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0598	0.1922	0.5061
Schistosoma mansoni	hypothetical protein	0.0195	0.0458	0.103
Brugia malayi	N-terminal motif family protein	0.0737	0.2428	0.2428
Schistosoma mansoni	smad1 5 8 and	0.0192	0.0446	0.1002
Schistosoma mansoni	hypothetical protein	0.0182	0.041	0.0923
Entamoeba histolytica	hypothetical protein	0.0182	0.041	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0974	0.3292	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1889	0.6622	0.6622
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0974	0.3292	1
Schistosoma mansoni	tar DNA-binding protein	0.1113	0.3798	0.8542
Brugia malayi	RNA binding protein	0.1113	0.3798	0.3798
Entamoeba histolytica	hypothetical protein	0.0182	0.041	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0598	0.1922	0.5061
Brugia malayi	MH1 domain containing protein	0.0106	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0597	0.192	0.192
Loa Loa (eye worm)	nuclear factor I	0.0106	0.0133	0.0133
Brugia malayi	latrophilin 2 splice variant baaae	0.1291	0.4446	0.4446
Trypanosoma cruzi	PAB1-binding protein , putative	0.0435	0.1332	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0435	0.1332	1
Schistosoma mansoni	tar DNA-binding protein	0.1113	0.3798	0.8542
Loa Loa (eye worm)	hypothetical protein	0.0974	0.3292	0.3292
Schistosoma mansoni	Smad4	0.0086	0.0059	0.0133
Loa Loa (eye worm)	MH1 domain-containing protein	0.0192	0.0446	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0059	0.0059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0279	0.0761	0.1712
Loa Loa (eye worm)	TAR-binding protein	0.1113	0.3798	0.3798
Toxoplasma gondii	LsmAD domain-containing protein	0.0435	0.1332	0.4046
Schistosoma mansoni	Smad4	0.0192	0.0446	0.1002
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0279	0.0761	0.1712
Schistosoma mansoni	hypothetical protein	0.0598	0.1922	0.4323
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0086	0.0059	0.0156
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.007	0.000000097987	0.0000023886
Loa Loa (eye worm)	hypothetical protein	0.0435	0.1332	0.1332
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0279	0.0761	0.1712
Echinococcus multilocularis	replication factor c subunit 1	0.007	0.000000097987	0.00000025798
Entamoeba histolytica	hypothetical protein	0.0182	0.041	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.2817	1	1
Loa Loa (eye worm)	hypothetical protein	0.0598	0.1922	0.1922
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0192	0.0446	0.1173
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1889	0.6622	0.6622
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0974	0.3292	1
Echinococcus granulosus	replication factor c subunit 1	0.007	0.000000097987	0.00000025798
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.1113	0.3798	0.3798
Loa Loa (eye worm)	MH1 domain-containing protein	0.0086	0.0059	0.0059
Onchocerca volvulus		0.0597	0.192	0.791
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0192	0.0446	0.1173
Echinococcus granulosus	GPCR family 2	0.0598	0.1922	0.5061
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0974	0.3292	0.8667
Brugia malayi	RNA recognition motif domain containing protein	0.1113	0.3798	0.3798
Schistosoma mansoni	smad1 5 8 and	0.0192	0.0446	0.1002

Activities

Activity type	Activity value	Assay description	Source	Reference
logD	= 1.3	Partition coefficient between 1-octanol and water containing phosphate buffer at pH 7.4	ChEMBL.	6425501
MED (functional)	= 1.6 mg kg-1	Minimum effective dose against P388 leukemic cells	ChEMBL.	6425501
MED (functional)	= 1.6 mg kg-1	Minimum effective dose against P388 leukemic cells	ChEMBL.	6425501
OD (functional)	= 12.8 mg kg-1	Optimum dose (mg/kg) against P388 leukemic cells	ChEMBL.	6425501
OD (functional)	= 12.8 mg kg-1	Optimum dose (mg/kg) against P388 leukemic cells	ChEMBL.	6425501
T/C (functional)	= 161 %	Maximum percent T/C (antitumor activity) against P388 leukemia cells	ChEMBL.	6425501
T/C (functional)	= 161 %	Maximum percent T/C (antitumor activity) against P388 leukemia cells	ChEMBL.	6425501
T/C (functional)	= 200 %	Maximum percent T/C (antitumor activity) against P388 leukemia cells for Mitomycin C	ChEMBL.	6425501
T/C (functional)	= 200 %	Maximum percent T/C (antitumor activity) against P388 leukemia cells for Mitomycin C	ChEMBL.	6425501
Therapeutic ratio (functional)	= 8	Ratio of optimal dose (OD) and minimum effective dose (MED) required for antitumor activity in mice bearing P-388 lymphocytic leukemia	ChEMBL.	6425501

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 276026