TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 548.592 | Formula: C31H28N6O4
H donors: 1 H acceptors: 7 LogP: 1.13 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1C)c1ncccn1
InChi: 1S/C31H28N6O4/c1-21-4-2-15-32-26(21)20-35-18-13-31(14-19-35)28(40)36(30(41)37(31)29-33-16-3-17-34-29)25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(38)39/h2-12,15-17H,13-14,18-20H2,1H3,(H,38,39)
InChiKey: CHORIEKBRNXNSE-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	egl-9 family hypoxia-inducible factor 2	Starlite/ChEMBL	References
Homo sapiens	egl-9 family hypoxia-inducible factor 1	Starlite/ChEMBL	References
Homo sapiens	egl-9 family hypoxia-inducible factor 3	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Toxoplasma gondii	oxidoreductase, 2OG-Fe(II) oxygenase family protein	Get druggable targets OG5_146305	All targets in OG5_146305
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Neospora caninum	2OG-Fe(II) oxygenase family protein, putative	Get druggable targets OG5_131326	All targets in OG5_131326
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131326	All targets in OG5_131326
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0023	0.0109	0.0317
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0109	0.0305
Entamoeba histolytica	hypothetical protein, conserved	0.0337	0.3355	1
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0109	0.1851
Trypanosoma cruzi	2OG-Fe(II) oxygenase superfamily, putative	0.007	0.0587	1
Brugia malayi	prolyl 4-hydroxylase	0.007	0.0587	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0013	0.0002	0.0007
Trypanosoma brucei	cytochrome P450, putative	0.0023	0.0109	0.1819
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.0109	0.1819
Brugia malayi	diacylglycerol kinase	0.0013	0.0002	0.004
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0327	0.0976
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.0109	0.1819
Echinococcus granulosus	prolyl 4 hydroxylase subunit alpha 1	0.007	0.0587	0.1749
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0327	0.5581
Leishmania major	hypothetical protein, conserved	0.007	0.0587	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0002	0.0007
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0013	0.0002	0.0007
Mycobacterium tuberculosis	Conserved protein	0.0337	0.3355	1
Onchocerca volvulus		0.007	0.0587	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0002	0.0007
Toxoplasma gondii	oxidoreductase, 2OG-Fe(II) oxygenase family protein	0.007	0.0587	0.0584
Schistosoma mansoni	diacylglycerol kinase zeta iota	0.0013	0.0002	0.0007
Plasmodium falciparum	diacylglycerol kinase, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	ceramide kinase	0.0013	0.0002	0.0007
Plasmodium vivax	diacylglycerol kinase, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0023	0.0109	0.0305
Schistosoma mansoni	sphingoid long chain base kinase	0.0337	0.3355	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0587	0.1645
Echinococcus multilocularis	ceramide kinase	0.0013	0.0002	0.0007
Brugia malayi	Diacylglycerol kinase protein 2	0.0013	0.0002	0.004
Echinococcus granulosus	Diacylglycerol kinase zeta	0.0013	0.0002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0358	0.3566	1
Echinococcus granulosus	Diacylglycerol kinase theta	0.0013	0.0002	0.0007
Echinococcus multilocularis	sphingosine kinase 1	0.0337	0.3355	1
Trypanosoma cruzi	2OG-Fe(II) oxygenase superfamily, putative	0.007	0.0587	1
Toxoplasma gondii	hypoxia- inducible factor prolyl hydroxylase (phd2), putative	0.007	0.0587	0.0584
Brugia malayi	diacylglycerol kinase	0.0013	0.0002	0.004
Plasmodium falciparum	diacylglycerol kinase, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	eye-specific diacylglycerol kinase	0.0013	0.0002	0.0007
Loa Loa (eye worm)	diacylglycerol kinase 2	0.0013	0.0002	0.0007
Schistosoma mansoni	sphingosine kinase A B	0.0337	0.3355	1
Echinococcus granulosus	acylglycerol kinase mitochondrial	0.0013	0.0002	0.0007
Brugia malayi	Cytochrome P450 family protein	0.0036	0.0238	0.405
Brugia malayi	Ceramide kinase	0.0013	0.0002	0.004
Schistosoma mansoni	prolyl 4-hydroxylase alpha subunit 1	0.007	0.0587	0.1749
Echinococcus multilocularis	acylglycerol kinase, mitochondrial	0.0013	0.0002	0.0007
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.037	0.1102
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0297	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.0238	0.0666
Schistosoma mansoni	diacylglycerol kinase theta	0.0013	0.0002	0.0007
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0013	0.0002	0.0007
Leishmania major	cytochrome p450-like protein	0.0023	0.0109	0.1819
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0327	0.0976
Toxoplasma gondii	tetratricopeptide repeat-containing protein	0.007	0.0587	0.0584
Brugia malayi	Eye-specific diacylglycerol kinase	0.0013	0.0002	0.004
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0297	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0267	0.0747
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0109	0.1851
Trypanosoma brucei	2OG-Fe(II) oxygenase superfamily, putative	0.007	0.0587	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0327	0.0918
Brugia malayi	hypothetical protein	0.0013	0.0002	0.004
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.037	0.1102
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0109	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3355	0.9408
Echinococcus multilocularis	Diacylglycerol kinase zeta	0.0013	0.0002	0.0007
Leishmania major	hypothetical protein, unknown function	0.007	0.0587	1
Toxoplasma gondii	oxidoreductase, 2OG-Fe(II) oxygenase family protein	0.007	0.0587	0.0584
Echinococcus multilocularis	prolyl 4 hydroxylase subunit alpha 1	0.007	0.0587	0.1749
Mycobacterium ulcerans	hypothetical protein	0.0337	0.3355	1
Echinococcus granulosus	sphingosine kinase 1	0.0337	0.3355	1
Schistosoma mansoni	hypothetical protein	0.0013	0.0002	0.0007
Plasmodium vivax	diacylglycerol kinase, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	prolyl 4-hydroxylase 2	0.007	0.0587	0.1645
Echinococcus granulosus	ceramide kinase	0.0013	0.0002	0.0007

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 6000 ng/L	Increase in erythropoietin secretion in C57BL/6 mouse plasma at 50 mg/kg, iv measured after 4 hrs	ChEMBL.	22364528
IC50 (binding)	= 0.8 nM	Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis	ChEMBL.	22364528
IC50 (binding)	= 1.2 nM	Inhibition of PHD1	ChEMBL.	22364528
IC50 (binding)	= 10 nM	Inhibition of PHD3	ChEMBL.	22364528
IC50 (ADMET)	> 10 uM	Inhibition of CYP3A4	ChEMBL.	22364528
IC50 (ADMET)	> 10 uM	Inhibition of CYP2C9	ChEMBL.	22364528
IC50 (ADMET)	> 10 uM	Inhibition of CYP2D6	ChEMBL.	22364528
IC50 (binding)	= 19 uM	Binding affinity to human Erg	ChEMBL.	22364528

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: CHEMBL2041187

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 1670124