Detailed information for compound 926598

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.695 | Formula: C28H37FN6O3S
  • H donors: 2 H acceptors: 5 LogP: 3.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CC[C@H](CC1)n1cc(c2c1nc(NCCC1CC1)nc2)c1ccc(cc1F)S(=O)(=O)N1CCN(CC1)C
  • InChi: 1S/C28H37FN6O3S/c1-33-12-14-34(15-13-33)39(37,38)22-8-9-23(26(29)16-22)25-18-35(20-4-6-21(36)7-5-20)27-24(25)17-31-28(32-27)30-11-10-19-2-3-19/h8-9,16-21,36H,2-7,10-15H2,1H3,(H,30,31,32)/t20-,21-
  • InChiKey: LFOWPAZJQIZNHI-MEMLXQNLSA-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 AXL receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens MER proto-oncogene, tyrosine kinase Starlite/ChEMBL References
Homo sapiens TYRO3 protein tyrosine kinase Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_132328 All targets in OG5_132328

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
Echinococcus multilocularis Immunoglobulin 0.003 0.0183 0.0183
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0039 0.0319 0.0319
Echinococcus granulosus roundabout 2 0.0021 0.0052 0.0052
Schistosoma mansoni cell adhesion molecule 0.0021 0.0052 0.0022
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.071 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0236 0.0236
Echinococcus multilocularis neuroglian 0.0034 0.0235 0.0235
Schistosoma mansoni nephrin 0.0021 0.0052 0.0022
Schistosoma mansoni cell adhesion molecule 0.0047 0.0433 0.0404
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.0052 0.0052
Echinococcus multilocularis roundabout 2 0.0051 0.0485 0.0485
Echinococcus granulosus twitchin 0.0034 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.003 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0037 0.0288 0.0288
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0052 0.0052
Echinococcus granulosus Immunoglobulin 0.003 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0044 0.038 0.038
Echinococcus multilocularis neuroglian 0.0021 0.0052 0.0052
Leishmania major 0.071 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0052 0.0052
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0019 0.0029 0.0029
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.0183 0.0183
Brugia malayi hypothetical protein 0.0044 0.038 0.038
Trypanosoma brucei fructose-1,6-bisphosphatase 0.071 1 1
Schistosoma mansoni cell adhesion molecule 0.0021 0.0052 0.0022
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0052 0.0022
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.0052 0.0052
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0052 0.0052
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0052 0.0052
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0183 0.0154
Brugia malayi Fibronectin type III domain containing protein 0.0044 0.038 0.038
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.071 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.071 1 1
Schistosoma mansoni neuroglian 0.0021 0.0052 0.0022
Toxoplasma gondii fructose-bisphospatase II 0.071 1 1
Echinococcus granulosus neuroglian 0.0034 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0044 0.038 0.038
Echinococcus multilocularis roundabout 2 0.0021 0.0052 0.0052
Echinococcus granulosus neuroglian 0.0021 0.0052 0.0052
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.0236 0.0236
Brugia malayi Immunoglobulin I-set domain containing protein 0.0044 0.038 0.038
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0019 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.003 0.0183 0.0183
Echinococcus granulosus roundabout 2 0.0021 0.0052 0.0052
Schistosoma mansoni fructose-16-bisphosphatase-related 0.071 1 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.0052 0.0052
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0052 0.0052
Echinococcus granulosus defective proboscis extension response 0.003 0.0183 0.0183
Echinococcus granulosus roundabout 2 0.0051 0.0485 0.0485
Loa Loa (eye worm) hypothetical protein 0.0037 0.0288 0.0288
Schistosoma mansoni nephrin 0.0047 0.0432 0.0403
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0052 0.0052
Echinococcus multilocularis Immunoglobulin 0.003 0.0183 0.0183
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.071 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0183 0.0183
Echinococcus granulosus contactin 0.0021 0.0052 0.0052
Echinococcus granulosus fructose 16 bisphosphatase 1 0.071 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.038 0.038
Echinococcus multilocularis roundabout 2 0.0021 0.0052 0.0052
Schistosoma mansoni vesicular amine transporter 0.003 0.0183 0.0154
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0183 0.0154
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0319 0.0319
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 67 % Oral bioavailability in Swiss albino mouse at 3 mg/kg ChEMBL. 25068800
IC50 (binding) = 1.6 nM Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay ChEMBL. 25068800
IC50 (binding) = 3 nM Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay ChEMBL. 25068800
IC50 (binding) = 32 nM Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay ChEMBL. 25068800
IC50 (binding) = 45 nM Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay ChEMBL. 25068800

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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