Detailed information for compound 1782340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.623 | Formula: C28H37N5O6
  • H donors: 3 H acceptors: 4 LogP: -0.1 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O.CCOC(=O)C1CCN(CC1)c1ccc(cc1)N1C[C@H](OC1=O)CNCc1ccc(cc1)C(=N)N
  • InChi: 1S/C26H33N5O4.C2H4O2/c1-2-34-25(32)20-11-13-30(14-12-20)21-7-9-22(10-8-21)31-17-23(35-26(31)33)16-29-15-18-3-5-19(6-4-18)24(27)28;1-2(3)4/h3-10,20,23,29H,2,11-17H2,1H3,(H3,27,28);1H3,(H,3,4)/t23-;/m1./s1
  • InChiKey: SOOTZKGTHQLOBA-GNAFDRTKSA-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, 3 Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 2 (trypsin 2) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis unc 13 (munc13) 0.0087 0.0091 0.0091
Toxoplasma gondii peptidase family M13 protein 0.0573 0.2097 1
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.0091 0.0091
Echinococcus multilocularis serotonin receptor 0.0132 0.028 0.028
Brugia malayi Protein kinase domain containing protein 0.0087 0.0091 0.0094
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0087 0.0091 0.0091
Brugia malayi Protein kinase c protein 2 0.0087 0.0091 0.0094
Loa Loa (eye worm) matrixin family protein 0.0122 0.0237 0.0239
Loa Loa (eye worm) matrixin family protein 0.0133 0.0282 0.0284
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.014 0.031 0.031
Schistosoma mansoni protein kinase C 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0423 0.148 0.1492
Plasmodium falciparum cysteine repeat modular protein 4 0.0081 0.0066 0.5
Entamoeba histolytica diacylglycerol kinase, putative 0.0087 0.0091 1
Onchocerca volvulus 0.0087 0.0091 0.0117
Schistosoma mansoni hypothetical protein 0.0087 0.0091 0.0091
Schistosoma mansoni hypothetical protein 0.0149 0.0351 0.0351
Loa Loa (eye worm) hypothetical protein 0.0132 0.028 0.0283
Schistosoma mansoni hypothetical protein 0.0081 0.0066 0.0066
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.0091 0.0091
Schistosoma mansoni hypothetical protein 0.0149 0.0351 0.0351
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0341 0.1142 0.1142
Loa Loa (eye worm) hypothetical protein 0.0433 0.1521 0.1534
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0087 0.0091 0.0091
Brugia malayi protein kinase C3,putative 0.0087 0.0091 0.0094
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0573 0.2097 0.2174
Schistosoma mansoni protein kinase C mu 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0284 0.0905 0.0912
Echinococcus multilocularis Rac GTPase activating protein 1 0.0087 0.0091 0.0091
Echinococcus multilocularis N chimaerin 0.0087 0.0091 0.0091
Mycobacterium leprae probable zinc metalloprotease 0.0573 0.2097 1
Schistosoma mansoni serine/threonine protein kinase 0.2489 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0573 0.2097 0.2097
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Loa Loa (eye worm) hypothetical protein 0.0423 0.148 0.1492
Brugia malayi GCC2 and GCC3 family protein 0.0081 0.0066 0.0069
Schistosoma mansoni diacylglycerol kinase theta 0.0087 0.0091 0.0091
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0087 0.0091 0.0092
Onchocerca volvulus 0.0284 0.0905 0.2789
Brugia malayi C1-like domain containing protein 0.0087 0.0091 0.0094
Loa Loa (eye worm) hypothetical protein 0.0816 0.31 0.3126
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0087 0.0091 0.0092
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0087 0.0091 0.0091
Brugia malayi RhoGEF domain containing protein 0.0087 0.0091 0.0094
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.0091 0.0091
Mycobacterium ulcerans epoxide hydrolase EphA 0.0163 0.0405 0.1891
Schistosoma mansoni hypothetical protein 0.0149 0.0351 0.0351
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0081 0.0066 0.5
Onchocerca volvulus 0.0816 0.31 1
Echinococcus granulosus myotubularin protein 13 0.0087 0.0091 0.0091
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0289 0.0926 0.0926
Echinococcus multilocularis protein kinase c eta type 0.0087 0.0091 0.0091
Echinococcus granulosus endonuclease reverse transcriptase 0.0081 0.0066 0.0066
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.1415 0.5569 0.5615
Brugia malayi Variant SH3 domain containing protein 0.0087 0.0091 0.0094
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0573 0.2097 0.5198
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0087 0.0091 0.0091
Plasmodium vivax cysteine repeat modular protein 3, putative 0.0081 0.0066 0.5
Schistosoma mansoni hypothetical protein 0.0078 0.0055 0.0055
Loa Loa (eye worm) peptidase family M13 containing protein 0.0423 0.148 0.1492
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0087 0.0091 0.0091
Brugia malayi Hemopexin family protein 0.0078 0.0055 0.0057
Loa Loa (eye worm) hypothetical protein 0.0081 0.0066 0.0067
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Loa Loa (eye worm) RasGEF domain-containing protein 0.0087 0.0091 0.0092
Echinococcus multilocularis protein kinase c epsilon type 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0433 0.1521 0.1534
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0087 0.0091 0.0091
Echinococcus granulosus leukotriene A 4 hydrolase 0.0236 0.0707 0.0707
Schistosoma mansoni protein kinase C mu 0.0087 0.0091 0.0091
Plasmodium falciparum cysteine repeat modular protein 3 0.0081 0.0066 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.014 0.031 0.031
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0236 0.0707 0.0707
Loa Loa (eye worm) hypothetical protein 0.0573 0.2097 0.2114
Brugia malayi GCC2 and GCC3 family protein 0.0081 0.0066 0.0069
Brugia malayi Matrixin family protein 0.0133 0.0282 0.0292
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0809 0.3069 0.3069
Loa Loa (eye worm) raf kinase 0.2469 0.9917 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0067 0.001 0.001
Brugia malayi RhoGAP domain containing protein 0.0087 0.0091 0.0094
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1224 0.4785 0.4785
Loa Loa (eye worm) TK/EPH protein kinase 0.1 0.386 0.3892
Echinococcus multilocularis ephrin type A receptor 4 A 0.0917 0.3515 0.3515
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0163 0.0405 0.0983
Brugia malayi Peptidase family M13 containing protein 0.0573 0.2097 0.2174
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.0091 0.0091
Echinococcus multilocularis serotonin receptor 0.0132 0.028 0.028
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.014 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0081 0.0066 0.0067
Onchocerca volvulus 0.0319 0.1051 0.3268
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.008 0.0065 0.0065
Schistosoma mansoni rac gtpase activating protein 0.0087 0.0091 0.0091
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0087 0.0091 0.0092
Onchocerca volvulus 0.0081 0.0066 0.0036
Echinococcus granulosus Diacylglycerol kinase theta 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0341 0.1142 0.1152
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0223 0.0652 0.0652
Schistosoma mansoni hypothetical protein 0.0149 0.0351 0.0351
Loa Loa (eye worm) hypothetical protein 0.0132 0.028 0.0283
Schistosoma mansoni hypothetical protein 0.0149 0.0351 0.0351
Entamoeba histolytica diacylglycerol kinase, putative 0.0087 0.0091 1
Echinococcus granulosus Rac GTPase activating protein 1 0.0087 0.0091 0.0091
Plasmodium vivax cysteine repeat modular protein 2, putative 0.0081 0.0066 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0122 0.0237 0.0595
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Schistosoma mansoni endothelin-converting enzyme-related 0.014 0.031 0.031
Echinococcus multilocularis endonuclease reverse transcriptase 0.0081 0.0066 0.0066
Schistosoma mansoni atypical protein kinase C 0.0087 0.0091 0.0091
Schistosoma mansoni unc-13 (munc13) 0.0087 0.0091 0.0091
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0289 0.0926 0.0926
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0236 0.0707 0.0707
Schistosoma mansoni hypothetical protein 0.0149 0.0351 0.0351
Loa Loa (eye worm) hypothetical protein 0.0433 0.1521 0.1534
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.014 0.031 0.031
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0236 0.0707 0.0713
Brugia malayi GCC2 and GCC3 family protein 0.0081 0.0066 0.0069
Echinococcus granulosus ephrin type A receptor 4 A 0.0917 0.3515 0.3515
Echinococcus granulosus N chimaerin 0.0087 0.0091 0.0091
Mycobacterium tuberculosis Possible exported protein 0.104 0.4024 1
Schistosoma mansoni unc-13 (munc13) 0.0087 0.0091 0.0091
Brugia malayi diacylglycerol kinase 0.0087 0.0091 0.0094
Loa Loa (eye worm) hypothetical protein 0.0081 0.0066 0.0067
Loa Loa (eye worm) peptidase family M13 containing protein 0.0423 0.148 0.1492
Loa Loa (eye worm) hypothetical protein 0.0081 0.0066 0.0067
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Loa Loa (eye worm) hypothetical protein 0.0433 0.1521 0.1534
Plasmodium vivax hypothetical protein, conserved 0.0081 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Schistosoma mansoni neprilysin 0.0149 0.0351 0.0351
Echinococcus granulosus endothelin converting enzyme 1 0.0573 0.2097 0.2097
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0087 0.0091 0.0092
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0087 0.0091 0.0092
Giardia lamblia Hypothetical protein 0.0081 0.0066 0.5
Onchocerca volvulus 0.0081 0.0066 0.0036
Echinococcus multilocularis raf serine:threonine protein kinase 0.2489 1 1
Mycobacterium ulcerans zinc metalloprotease 0.0573 0.2097 1
Echinococcus multilocularis myotubularin protein 13 0.0087 0.0091 0.0091
Plasmodium falciparum cysteine repeat modular protein 2 0.0081 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0423 0.148 0.1492
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0087 0.0091 0.0094
Schistosoma mansoni vav2 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0433 0.1518 0.1531
Echinococcus granulosus biogenic amine 5HT receptor 0.0132 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.02 0.0558 0.0558
Schistosoma mansoni diacylglycerol kinase theta 0.0087 0.0091 0.0091
Brugia malayi Pleckstrin Homology Domain 0.0087 0.0091 0.0094
Echinococcus granulosus Protein kinase C brain isozyme 0.0087 0.0091 0.0091
Echinococcus multilocularis protein kinase c iota type 0.0087 0.0091 0.0091
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0289 0.0926 0.0926
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0289 0.0926 0.0926
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0149 0.0351 0.0351
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0341 0.1142 0.1142
Brugia malayi Ras association domain family 1 isoform A 0.0087 0.0091 0.0094
Brugia malayi peptidase family M13 containing protein 0.014 0.031 0.0321
Loa Loa (eye worm) hypothetical protein 0.0573 0.2097 0.2114
Onchocerca volvulus 0.0087 0.0091 0.0117
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0087 0.0091 0.0091
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.02 0.0558 0.0558
Plasmodium vivax hypothetical protein, conserved 0.0081 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0433 0.1521 0.1534
Loa Loa (eye worm) zinc metallopeptidase 4 0.014 0.031 0.0312
Plasmodium falciparum conserved protein, unknown function 0.0081 0.0066 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0573 0.2097 0.2097
Schistosoma mansoni biogenic amine (5HT) receptor 0.0132 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0341 0.1142 0.1152
Brugia malayi protein kinase C II. 0.0087 0.0091 0.0094
Brugia malayi GCC2 and GCC3 family protein 0.0081 0.0066 0.0069
Entamoeba histolytica hypothetical protein 0.0087 0.0091 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0087 0.0091 0.0121
Giardia lamblia CEGP1 protein 0.0081 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Schistosoma mansoni ephrin receptor 0.0836 0.3183 0.3183
Brugia malayi diacylglycerol kinase 0.0087 0.0091 0.0094
Onchocerca volvulus 0.0341 0.1142 0.357
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Onchocerca volvulus 0.0087 0.0091 0.0117
Loa Loa (eye worm) hypothetical protein 0.0087 0.0091 0.0092
Echinococcus granulosus protein kinase c eta type 0.0087 0.0091 0.0091
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0087 0.0091 0.0091
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0573 0.2097 0.2114
Brugia malayi ephrin receptor 1 precursor 0.0421 0.1469 0.1523
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.0091 0.0091
Echinococcus multilocularis Diacylglycerol kinase theta 0.0087 0.0091 0.0091
Plasmodium falciparum cysteine repeat modular protein 1 0.0081 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0423 0.148 0.1492
Brugia malayi Raf kinase 0.2402 0.9643 1
Brugia malayi hypothetical protein 0.0108 0.0181 0.0188
Brugia malayi Trypsin family protein 0.0341 0.1142 0.1185
Brugia malayi RhoGAP domain containing protein 0.0087 0.0091 0.0094
Echinococcus granulosus protein kinase c iota type 0.0087 0.0091 0.0091
Echinococcus granulosus protein kinase c epsilon type 0.0087 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0433 0.1521 0.1534
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0087 0.0091 0.0092
Schistosoma mansoni neprilysin-2 (M13 family) 0.0289 0.0926 0.0926
Echinococcus granulosus unc 13 munc13 0.0087 0.0091 0.0091
Onchocerca volvulus Matrilysin homolog 0.0122 0.0237 0.0595
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.014 0.031 0.031

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35 uM Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay ChEMBL. 23644213
Ki (binding) = 6.59 uM Inhibition of trypsin (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis ChEMBL. 23644213
Ki (binding) = 25.6 uM Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis ChEMBL. 23644213
Ki (binding) > 100 uM Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis ChEMBL. 23644213

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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