Detailed information for compound 60145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 716.869 | Formula: C38H52N8O6
  • H donors: 4 H acceptors: 4 LogP: 3.44 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)CNC(=O)c1ccc(cc1)C(=N)N)O[C@@H]1CCC[C@@H](CCC1)OC(=O)N1CCC(CC1)CNC(=O)c1ccc(cc1)C(=N)N
  • InChi: 1S/C38H52N8O6/c39-33(40)27-7-11-29(12-8-27)35(47)43-23-25-15-19-45(20-16-25)37(49)51-31-3-1-4-32(6-2-5-31)52-38(50)46-21-17-26(18-22-46)24-44-36(48)30-13-9-28(10-14-30)34(41)42/h7-14,25-26,31-32H,1-6,15-24H2,(H3,39,40)(H3,41,42)(H,43,47)(H,44,48)/t31-,32+
  • InChiKey: QGIQDOYBACRUDW-MEKGRNQZSA-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 protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 2 (trypsin 2) References
Homo sapiens protease, serine, 3 Starlite/ChEMBL References
Homo sapiens tryptase gamma 1 References
Homo sapiens tryptase delta 1 Starlite/ChEMBL References
Homo sapiens tryptase alpha/beta 1 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
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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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
Onchocerca volvulus 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Mastin tryptase gamma 1 321 aa 334 aa 26.9 %
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Brugia malayi Trypsin family protein tryptase alpha/beta 1 275 aa 288 aa 25.4 %
Brugia malayi Trypsin family protein tryptase delta 1 242 aa 204 aa 30.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1466 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0371 0.0698 0.0471
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1466 1 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0614 0.2763 0.3306
Loa Loa (eye worm) hypothetical protein 0.0371 0.0698 0.0836
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0947 0.5595 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0919 0.5357 0.9555
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0614 0.2763 0.0005
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0947 0.5595 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.0698 0.0836
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0457 0.143 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0947 0.5595 1
Entamoeba histolytica protein kinase, putative 0.0614 0.2763 0.4713
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0614 0.2759 0.4706
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0947 0.5595 1
Entamoeba histolytica hypothetical protein 0.0754 0.3951 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0317 0.0238 0.0426
Onchocerca volvulus 0.0371 0.0698 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0651 0.3074 0.5294
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0651 0.3074 0.5294
Brugia malayi Protein kinase domain containing protein 0.0614 0.2763 0.4713
Trichomonas vaginalis AGC family protein kinase 0.0614 0.2763 0.4713
Trichomonas vaginalis AGC family protein kinase 0.0614 0.2763 0.4713
Schistosoma mansoni serine/threonine protein kinase 0.0614 0.2763 0.2586
Brugia malayi Trypsin family protein 0.0371 0.0698 0.0859
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0371 0.0698 0.0471
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.042 0.1115 0.1637
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0519 0.1951 0.3197
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0754 0.3951 0.6931
Brugia malayi phosphoinositide-dependent protein kinase I 0.0614 0.2763 0.4713
Loa Loa (eye worm) phosphatidylinositol 3 0.1273 0.8356 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0947 0.5595 1
Loa Loa (eye worm) hypothetical protein 0.0334 0.0382 0.0457
Trichomonas vaginalis AGC family protein kinase 0.0614 0.2763 0.4713
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0947 0.5595 1
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0614 0.2763 0.0005
Loa Loa (eye worm) hypothetical protein 0.0614 0.2759 0.3302
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0317 0.0238 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0947 0.5595 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0614 0.2763 0.3306

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.00085 uM Inhibition of Tryptase in human mast cells ChEMBL. 11425524
Ki (binding) = 0.00085 uM Inhibition of Tryptase in human mast cells ChEMBL. 11425524
Ki (binding) = 4.67 uM Inhibition of trypsin in human mast cells ChEMBL. 11425524
Ki (binding) = 4.67 uM Inhibition of trypsin in human mast cells ChEMBL. 11425524
Ki (binding) = 20.8 uM Inhibition of thrombin in human mast cells ChEMBL. 11425524
Ki (binding) = 20.8 uM Inhibition of thrombin in human mast cells ChEMBL. 11425524
Ki (binding) = 62.2 uM Inhibition plasmin in human mast cells ChEMBL. 11425524
Ki (binding) = 62.2 uM Inhibition plasmin in human mast cells ChEMBL. 11425524

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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