Detailed information for compound 924001

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-/m0/s1
  • InChiKey: OUIWTRAQIYSDCC-HBMCJLEFSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 43 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 (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

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

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.