Detailed information for compound 1601351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.653 | Formula: C26H36N4O4S
  • H donors: 3 H acceptors: 5 LogP: 2.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCC1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc2c1NCC(C2)(C)C)Cc1cccnc1
  • InChi: 1S/C26H36N4O4S/c1-26(2)16-21-6-3-7-23(24(21)28-18-26)35(33,34)29-22(15-20-5-4-11-27-17-20)25(32)30-12-8-19(9-13-30)10-14-31/h3-7,11,17,19,22,28-29,31H,8-10,12-16,18H2,1-2H3/t22-/m0/s1
  • InChiKey: ZVNJUKVQOLXDDZ-QFIPXVFZSA-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

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
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0811 0.556 1
Echinococcus granulosus mitogen activated protein kinase 0.0811 0.556 0.5514
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0209 0.1298 0.2194
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0811 0.556 0.556
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0811 0.556 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.1438 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0102 0.054 0.0805
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0268 0.1715 0.1715
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0093 0.0476 0.0688
Trichomonas vaginalis CMGC family protein kinase 0.0811 0.556 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0572 0.3867 0.3805
Echinococcus multilocularis mitogen activated protein kinase 0.0811 0.556 0.5514
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0304 0.1972 0.3428
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0811 0.556 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0209 0.1298 0.2194
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0304 0.1972 0.3428
Echinococcus granulosus mitogen activated protein kinase 3 0.0811 0.556 0.5514
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0197 0.1214 0.1214
Loa Loa (eye worm) phosphatidylinositol 3 0.051 0.3428 0.3428
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.004 0.0101 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0102 0.054 0.0805
Loa Loa (eye worm) phosphatidylinositol 3 0.0093 0.0476 0.0476
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0811 0.556 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0147 0.0859 0.1022
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0304 0.1972 1
Trypanosoma brucei protein kinase, putative 0.0811 0.556 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0572 0.3867 0.3805
Trichomonas vaginalis CMGC family protein kinase 0.0811 0.556 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0811 0.556 0.5514
Trichomonas vaginalis CMGC family protein kinase 0.0811 0.556 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0811 0.556 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0102 0.054 0.2348
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0811 0.556 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0102 0.054 0.0805
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0102 0.054 0.0444
Trichomonas vaginalis CMGC family protein kinase 0.0811 0.556 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0578 0.0578
Brugia malayi MAP kinase sur-1 0.0811 0.556 0.556
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0102 0.054 0.0805
Echinococcus multilocularis c Jun NH2 terminal kinase 0.1438 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0304 0.1972 0.1972
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0135 0.0774 0.3601
Entamoeba histolytica hypothetical protein 0.0242 0.1532 0.7652
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0102 0.054 0.054
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0295 0.1908 0.966
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0811 0.556 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0102 0.054 0.0805
Echinococcus granulosus c-Jun N-terminal kinases 0.1438 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0811 0.556 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0304 0.1972 0.3428
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0242 0.1532 0.7652
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.004 0.0101 0.0101
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0102 0.054 0.2348
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0304 0.1972 0.3428
Giardia lamblia Kinase, CMGC MAPK 0.0811 0.556 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.004 0.0101 0.5
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.004 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0197 0.1214 0.1214
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0572 0.3867 0.3805
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0197 0.1214 0.1125
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0304 0.1972 0.3428
Schistosoma mansoni serine/threonine protein kinase 0.0811 0.556 0.5514
Schistosoma mansoni serine/threonine protein kinase 0.1438 1 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0197 0.1214 0.1125

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 19.58 uM Compound was evaluated for its inhibitory activity against Thrombin ChEMBL. 10915051

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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