Detailed information for compound 1182507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.875 | Formula: C20H22ClN5O
  • H donors: 3 H acceptors: 2 LogP: 4.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccc(cc1)Cl
  • InChi: 1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
  • InChiKey: OOEIYCDNOQOFJF-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 discoidin domain receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) hypothetical protein 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
Candida albicans MAP kinase involved in osmoregulation 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
Candida albicans MAP kinase involved in osmoregulation 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
Trypanosoma brucei gambiense mitogen-activated protein 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
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 14 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
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 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
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 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
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
Loa Loa (eye worm) TK/DDR protein kinase Get druggable targets OG5_130314 All targets in OG5_130314
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130314 All targets in OG5_130314
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 P38 map kinase family protein 2 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130314 All targets in OG5_130314
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
Echinococcus granulosus discoidin domain receptor 0.0106 0.6677 0.6677
Onchocerca volvulus 0.0108 0.6799 1
Loa Loa (eye worm) TK/DDR protein kinase 0.0094 0.5843 0.5843
Loa Loa (eye worm) hypothetical protein 0.0094 0.5843 0.5843
Loa Loa (eye worm) hypothetical protein 0.0106 0.6677 0.6677

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Reversible binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) at 100 nM by fluorescence spectroscopy ChEMBL. 24754677
Activity (binding) = 35 % Binding affinity to wild type cSrc at 50 uM by fluorescence based binding assay relative to imatinib ChEMBL. 19396179
IC50 (binding) = 1100 nM Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay ChEMBL. 19928858
IC50 (binding) = 2000 nM Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay ChEMBL. 19928858
IC50 (binding) = 0.558 uM Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay ChEMBL. 24754677
IC50 (binding) = 32.1 uM Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3) ChEMBL. 19462975
IC50 (binding) = 32.1 uM Inhibition of wild type cSrc ChEMBL. 19396179
Kd (binding) = 3.8 nM Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by fluorescence spectroscopy ChEMBL. 24754677
Kd (binding) = 15 nM Binding affinity to human DDR2 by Ambit assay ChEMBL. 24754677
Kd (binding) = 55 nM Binding affinity to p38alpha ChEMBL. 19928858
Kd (binding) = 0.015 uM Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay ChEMBL. 24754677
Kd (binding) = 0.055 uM Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 (DE3) ChEMBL. 19462975
Kd (binding) = 0.055 uM Binding affinity to p38alpha ChEMBL. 19396179
Kd (binding) = 35 uM Activity of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3) at 50 uM ChEMBL. 19462975
T1/2 (binding) = 5.35 s Binding affinity to acrylodan-labelled cSrc assessed as binding half life at 2 uM ChEMBL. 19396179
T1/2 (binding) = 43.6 s Binding affinity to acrylodan-labelled p38 alpha assessed as binding half life at 2 uM ChEMBL. 19396179

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

4 literature references were collected for this gene.

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