TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 553.607 | Formula: C28H35N5O7
H donors: 2 H acceptors: 7 LogP: 1.26 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COC[C@H]1C[C@@H]1c1cc(nc(n1)c1ccccc1)C(=O)N[C@H](C(=O)N1CCN(CC1)C(=O)OCC)CCC(=O)O
InChi: 1S/C28H35N5O7/c1-3-40-28(38)33-13-11-32(12-14-33)27(37)21(9-10-24(34)35)31-26(36)23-16-22(20-15-19(20)17-39-2)29-25(30-23)18-7-5-4-6-8-18/h4-8,16,19-21H,3,9-15,17H2,1-2H3,(H,31,36)(H,34,35)/t19-,20+,21+/m1/s1
InChiKey: OUIWTRAQIYSDCC-HKBOAZHASA-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	purinergic receptor P2Y, G-protein coupled, 12	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.0096	0.0096
Schistosoma mansoni	serine/threonine protein kinase	0.441	0.3634	0.8371
Echinococcus granulosus	voltage dependent calcium channel subunit	0.5483	0.4528	0.4528
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Entamoeba histolytica	hypothetical protein	0.0224	0.0149	0.5
Plasmodium vivax	circumsporozoite- and TRAP-related protein, putative	0.0224	0.0149	0.5
Plasmodium vivax	von Willebrand factor A domain-related protein, putative	0.0224	0.0149	0.5
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.5259	0.4341	1
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Echinococcus multilocularis	voltage dependent calcium channel subunit	1.2056	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0224	0.0149	0.5
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Plasmodium vivax	thrombospondin-related anonymous protein	0.0224	0.0149	0.5
Schistosoma mansoni	hypothetical protein	0.0224	0.0149	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.2651	0.217	0.4998
Brugia malayi	Zona pellucida-like domain containing protein	0.0224	0.0149	0.041
Schistosoma mansoni	serine-rich repeat protein	0.2832	0.232	0.5345
Plasmodium vivax	dynein-related AAA-type ATPase, putative	0.0224	0.0149	0.5
Loa Loa (eye worm)	hypothetical protein	0.2427	0.1983	0.5458
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Brugia malayi	hypothetical protein	0.0224	0.0149	0.041
Onchocerca volvulus		0.0224	0.0149	1
Loa Loa (eye worm)	CUTiclin-Like family member	0.0224	0.0149	0.041
Schistosoma mansoni	alpha-glucosidase	0.0138	0.0078	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Brugia malayi	map kinase activated protein kinase protein 2	0.441	0.3634	1
Schistosoma mansoni	alpha-glucosidase	0.0138	0.0078	0.0179
Onchocerca volvulus		0.0224	0.0149	1
Loa Loa (eye worm)	von Willebrand factor domain-containing protein	0.0224	0.0149	0.041
Treponema pallidum	hypothetical protein	0.0224	0.0149	0.5
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Echinococcus multilocularis	microtubule associated protein 2	0.068	0.0529	0.0529
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Entamoeba histolytica	hypothetical protein, conserved	0.0224	0.0149	0.5
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.0096	0.0096
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.441	0.3634	0.3634
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.441	0.3634	1
Echinococcus granulosus	microtubule associated protein 2	0.068	0.0529	0.0529
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.0096	0.0096
Onchocerca volvulus		0.0224	0.0149	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.0096	0.0265
Brugia malayi	Cache domain containing protein	0.2427	0.1983	0.5458
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0224	0.0149	0.041
Entamoeba histolytica	hypothetical protein, conserved	0.0224	0.0149	0.5
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.5483	0.4528	0.4528
Onchocerca volvulus		0.0224	0.0149	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0224	0.0149	0.5
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0224	0.0149	0.041
Echinococcus granulosus	collagen alpha 1VII chain	0.0224	0.0149	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Schistosoma mansoni	hypothetical protein	0.0224	0.0149	0.0343
Plasmodium falciparum	thrombospondin-related anonymous protein	0.0224	0.0149	0.5
Echinococcus multilocularis	collagen alpha 1(VII) chain	0.0224	0.0149	0.0149
Brugia malayi	von Willebrand factor type A domain containing protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	von Willebrand factor type A domain-containing protein	0.0224	0.0149	0.041
Brugia malayi	von Willebrand Factor	0.0224	0.0149	0.041
Schistosoma mansoni	hypothetical protein	0.2832	0.232	0.5345
Onchocerca volvulus		0.0224	0.0149	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.0096	0.0265
Plasmodium falciparum	circumsporozoite- and TRAP-related protein	0.0224	0.0149	0.5
Toxoplasma gondii	microneme protein MIC2	0.0224	0.0149	0.5
Onchocerca volvulus		0.0224	0.0149	1
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041
Plasmodium falciparum	von Willebrand factor A domain-related protein	0.0224	0.0149	0.5
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.441	0.3634	0.3634
Schistosoma mansoni	microtubule-associated protein tau	0.068	0.0529	0.1219
Brugia malayi	Zona pellucida-like domain containing protein	0.0224	0.0149	0.041
Loa Loa (eye worm)	CUTiclin family member	0.0224	0.0149	0.041
Entamoeba histolytica	elongation factor-2 kinase, putative	0.0224	0.0149	0.5
Toxoplasma gondii	von Willebrand factor type A domain-containing protein	0.0224	0.0149	0.5
Onchocerca volvulus		0.0224	0.0149	1
Treponema pallidum	76K protein	0.0224	0.0149	0.5
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0149	0.041

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 15 nM	Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method	ChEMBL.	25113932
IC50 (binding)	= 39 nM	Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan-O demethylation	ChEMBL.	25113932
Inhibition (binding)		Inhibition of human ERG expressed in HEK cells by patch-clamp assay	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP3A4 in human liver microsomes assessed as reduction in testosterone 6beta-hydroxylation	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofenac 4'-hydroxylation	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam 1'-hydroxylation	ChEMBL.	25113932
PPB (ADMET)	= 96.6 %	Protein binding in human plasma	ChEMBL.	25113932

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: CHEMBL3322650

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 924000