Detailed information for compound 256398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.378 | Formula: C18H21N3O3
  • H donors: 2 H acceptors: 1 LogP: 3.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N
  • InChi: 1S/C18H21N3O3/c1-2-3-12-23-15-8-10-16(11-9-15)24-17(22)13-4-6-14(7-5-13)21-18(19)20/h4-11H,2-3,12H2,1H3,(H4,19,20,21)
  • InChiKey: WBLXBGFONZZALG-UHFFFAOYSA-N  

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 acrosin Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Onchocerca volvulus 0.0106 0.0045 0.2851
Echinococcus multilocularis voltage dependent calcium channel subunit 1.4654 1 1
Brugia malayi Trypsin family protein 0.0121 0.0055 0.0278
Schistosoma mansoni voltage-gated potassium channel 0.0074 0.0023 0.0054
Brugia malayi Zona pellucida-like domain containing protein 0.0272 0.0159 0.0797
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0121 0.0055 0.0127
Loa Loa (eye worm) hypothetical protein 0.0121 0.0055 0.0278
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0121 0.0055 0.0127
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.6393 0.4347 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Echinococcus granulosus voltage dependent calcium channel subunit 0.6665 0.4533 0.4533
Schistosoma mansoni hypothetical protein 0.3442 0.2328 0.5355
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0068 0.0019 0.0095
Brugia malayi Zona pellucida-like domain containing protein 0.0272 0.0159 0.0797
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Onchocerca volvulus 0.0272 0.0159 1
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0272 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0013 0.0064
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.3223 0.2178 0.501
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Brugia malayi von Willebrand Factor 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0272 0.0159 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0272 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Toxoplasma gondii microneme protein MIC2 0.0272 0.0159 0.5
Onchocerca volvulus 0.0272 0.0159 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0272 0.0159 0.5
Brugia malayi Cache domain containing protein 0.295 0.1991 1
Plasmodium falciparum thrombospondin-related anonymous protein 0.0272 0.0159 0.5
Treponema pallidum 76K protein 0.0272 0.0159 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0068 0.0019 0.0095
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0272 0.0159 0.0797
Onchocerca volvulus 0.0272 0.0159 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0068 0.0019 0.0019
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0272 0.0159 0.0159
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0272 0.0159 1
Schistosoma mansoni serine-rich repeat protein 0.3442 0.2328 0.5355
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0068 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0121 0.0055 0.0278
Brugia malayi hypothetical protein 0.0272 0.0159 0.0797
Onchocerca volvulus 0.0272 0.0159 1
Onchocerca volvulus 0.0272 0.0159 1
Onchocerca volvulus 0.0272 0.0159 1
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0272 0.0159 0.5
Onchocerca volvulus 0.0121 0.0055 0.3491
Echinococcus multilocularis voltage dependent calcium channel subunit 0.6665 0.4533 0.4533
Loa Loa (eye worm) CUTiclin family member 0.0272 0.0159 0.0797
Entamoeba histolytica hypothetical protein, conserved 0.0272 0.0159 0.5
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0272 0.0159 0.5
Treponema pallidum hypothetical protein 0.0272 0.0159 0.5
Plasmodium vivax hypothetical protein, conserved 0.0272 0.0159 0.5
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0272 0.0159 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Entamoeba histolytica elongation factor-2 kinase, putative 0.0272 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.295 0.1991 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Brugia malayi von Willebrand factor type A domain containing protein 0.0272 0.0159 0.0797
Echinococcus granulosus collagen alpha 1VII chain 0.0272 0.0159 0.0159
Schistosoma mansoni hypothetical protein 0.0272 0.0159 0.0365
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0272 0.0159 0.0797
Brugia malayi Immunoglobulin I-set domain containing protein 0.0272 0.0159 0.0797
Loa Loa (eye worm) CUTiclin-Like family member 0.0272 0.0159 0.0797
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Schistosoma mansoni voltage-gated potassium channel 0.0074 0.0023 0.0054
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Plasmodium vivax thrombospondin-related anonymous protein 0.0272 0.0159 0.5
Onchocerca volvulus 0.0272 0.0159 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.0159 0.0797
Schistosoma mansoni hypothetical protein 0.0272 0.0159 0.0365
Entamoeba histolytica hypothetical protein 0.0272 0.0159 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 11400000000 M Inhibition of human acrosin and control activity being 11.3 umol/min/mg ChEMBL. 3514912
I50 (binding) = 22300000000 M Inhibition of human trypsin and the control activity being 7.3 umol/min/mg ChEMBL. 3514912
IC50 (binding) = 0.0000000114 M Inhibition of human acrosin and control activity being 11.3 umol/min/mg ChEMBL. 3514912
IC50 (binding) = 0.0000000223 M Inhibition of human trypsin and the control activity being 7.3 umol/min/mg ChEMBL. 3514912

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.

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