Detailed information for compound 1594895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.653 | Formula: C29H31N5O4S
  • H donors: 3 H acceptors: 5 LogP: 4.92 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cc(nn1c1ccc(cc1)CC(=O)O)C1CCCC1)Nc1scc(n1)CCOCc1ccccc1
  • InChi: 1S/C29H31N5O4S/c35-27(36)16-20-10-12-24(13-11-20)34-26(17-25(33-34)22-8-4-5-9-22)31-28(37)32-29-30-23(19-39-29)14-15-38-18-21-6-2-1-3-7-21/h1-3,6-7,10-13,17,19,22H,4-5,8-9,14-16,18H2,(H,35,36)(H2,30,31,32,37)
  • InChiKey: QCJBILYMMQGBOL-UHFFFAOYSA-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 mitogen-activated protein kinase 14 Starlite/ChEMBL References
Homo sapiens discoidin domain receptor tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130314 All targets in OG5_130314
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130314 All targets in OG5_130314
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus discoidin domain receptor Get druggable targets OG5_130314 All targets in OG5_130314
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130314 All targets in OG5_130314
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130314 All targets in OG5_130314
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) TK/DDR protein kinase Get druggable targets OG5_130314 All targets in OG5_130314
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.5843 0.5843
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Trichomonas vaginalis hypothetical protein 0.0013 0 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.6677 0.6677
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Mycobacterium leprae PROBABLE CONSERVED TRANSMEMBRANE PROTEIN 0.0013 0 0.5
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Plasmodium vivax LCCL domain-containing protein 0.0013 0 0.5
Schistosoma mansoni discoidin domain receptor 0.0013 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0013 0 0.5
Schistosoma mansoni dock 0.0013 0 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0013 0 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0013 0 0.5
Loa Loa (eye worm) TK/DDR protein kinase 0.0094 0.5843 0.5843
Plasmodium vivax LCCL domain-containing protein 0.0013 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0013 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 0.5
Schistosoma mansoni btb and poz domain-containing protein 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Mycobacterium tuberculosis Possible arabinofuranosyltransferase AftD 0.0013 0 0.5
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 1 0.5
Echinococcus granulosus discoidin domain receptor 0.0106 0.6677 0.6677
Schistosoma mansoni discoidin domain receptor 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Schistosoma mansoni septate junction protein 0.0013 0 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0013 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 1 1
Onchocerca volvulus 0.0108 0.6799 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Toxoplasma gondii PA14 domain-containing protein 0.0013 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0013 0 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.17 uM Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay ChEMBL. 24754677
Kd (binding) = 901 nM Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis ChEMBL. 22154891
Kd (binding) > 1 uM Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay ChEMBL. 24754677

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

2 literature references were collected for this gene.

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