Detailed information for compound 64845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.813 | Formula: C38H48N4O2
  • H donors: 1 H acceptors: 2 LogP: 6.54 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)c1cccc(c1)c1ccc2c(c1)C[C@H]1[C@H]2[C@@H](CCCCC(=N)N)C(=O)N1CCCCCc1ccccc1)CC
  • InChi: 1S/C38H48N4O2/c1-3-41(4-2)37(43)30-18-13-17-28(24-30)29-21-22-32-31(25-29)26-34-36(32)33(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,33-34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t33-,34+,36-/m1/s1
  • InChiKey: ZIDHHXAACGJDRP-SHXLRKJTSA-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 coagulation factor II (thrombin) 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
Brugia malayi Trypsin family protein 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
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
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative 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
Onchocerca volvulus 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 RNase H family protein 0.0192 0.2319 1
Onchocerca volvulus 0.0106 0.1071 0.462
Trypanosoma cruzi ribonuclease H1, putative 0.0192 0.2319 1
Schistosoma mansoni phosphoglucomutase 0.0192 0.2319 0.2319
Echinococcus granulosus potassium voltage gated channel protein 0.0177 0.21 0.9055
Plasmodium vivax cyclophilin, putative 0.0033 0 0.5
Echinococcus granulosus ribonuclease H1 0.0192 0.2319 1
Trypanosoma brucei hypothetical protein, conserved 0.0209 0.2556 0.2556
Trypanosoma brucei ribonuclease H1 0.0192 0.2319 0.2319
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.1222 0.1222
Loa Loa (eye worm) hypothetical protein 0.0349 0.4593 1
Schistosoma mansoni phosphoglucomutase 0.0192 0.2319 0.2319
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0169 0.1987 0.857
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0209 0.2556 0.2556
Onchocerca volvulus Ribonuclease H1 homolog 0.0192 0.2319 1
Trichomonas vaginalis ribonuclease H1, putative 0.0192 0.2319 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.4593 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0349 0.4593 1
Trypanosoma cruzi ribonuclease H1, putative 0.0192 0.2319 1
Leishmania major ribonuclease H1, putative 0.0192 0.2319 1
Schistosoma mansoni phosphoglucomutase 0.0192 0.2319 0.2319
Schistosoma mansoni voltage-gated potassium channel 0.0177 0.21 0.21
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0349 0.4593 1
Onchocerca volvulus 0.0117 0.1222 0.5271
Loa Loa (eye worm) hypothetical protein 0.0117 0.1222 0.2661
Trypanosoma brucei ingi protein (ORF1) 0.0209 0.2556 0.2556
Plasmodium vivax unspecified product 0.0033 0 0.5
Toxoplasma gondii ribonuclease HI protein 0.0192 0.2319 0.5049
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.024 0.0522
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0177 0.21 0.9055
Brugia malayi Cytochrome P450 family protein 0.0049 0.024 0.1035
Brugia malayi Trypsin family protein 0.0117 0.1222 0.5271
Brugia malayi RNase H family protein 0.0192 0.2319 1
Giardia lamblia Ribonuclease H 0.0192 0.2319 0.5
Echinococcus multilocularis ribonuclease H1 0.0192 0.2319 1
Trypanosoma brucei unspecified product 0.0209 0.2556 0.2556
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.1222 0.1222
Loa Loa (eye worm) hypothetical protein 0.0177 0.21 0.4572
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0177 0.21 0.9055
Toxoplasma gondii hypothetical protein 0.0349 0.4593 1
Trypanosoma brucei RNA helicase, putative 0.0721 1 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0192 0.2319 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0177 0.21 0.9055
Loa Loa (eye worm) hypothetical protein 0.0117 0.1222 0.2661
Brugia malayi RNase H family protein 0.0192 0.2319 1
Treponema pallidum ribonuclease H (rnhA) 0.0192 0.2319 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0209 0.2556 0.2556
Schistosoma mansoni voltage-gated potassium channel 0.0177 0.21 0.21

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of thrombin ChEMBL. 10397495
IC50 (binding) = 5 uM Inhibition of thrombin ChEMBL. 10397495
IC50 (binding) = 8.4 uM Inhibition of trypsin ChEMBL. 10397495
IC50 (binding) = 8.4 uM Inhibition of trypsin ChEMBL. 10397495
IC50 (binding) = 26 uM Inhibition of activated Coagulation factor X ChEMBL. 10397495
IC50 (binding) = 26 uM Inhibition of activated Coagulation factor X ChEMBL. 10397495

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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