Detailed information for compound 1601931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.278 | Formula: C16H14Cl2N4O3S
  • H donors: 3 H acceptors: 4 LogP: 3.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](Oc1nc2sc(c(c2c(n1)c1ccc(c(c1)Cl)Cl)N)C(=O)N)C
  • InChi: 1S/C16H14Cl2N4O3S/c1-6(5-23)25-16-21-12(7-2-3-8(17)9(18)4-7)10-11(19)13(14(20)24)26-15(10)22-16/h2-4,6,23H,5,19H2,1H3,(H2,20,24)/t6-/m1/s1
  • InChiKey: FSEMWXQKDZZYOY-ZCFIWIBFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens B-Raf proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
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
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2039 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2039 1 0.5
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.0448 0.3863
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0255 0.0988 0.087
Loa Loa (eye worm) hypothetical protein 0.009 0.0153 0.0663
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2039 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2039 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0534 0.4794
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0203 0.0725 0.1657
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2039 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0085 0.013 0.0039
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0796 0.3721 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0203 0.0725 0.6865
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0796 0.3721 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.102 0.1526
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0248 0.095 0.2284
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2039 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0796 0.3721 0.3638
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0796 0.3721 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2039 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0796 0.3721 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0255 0.0988 0.239
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.102 0.0902
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0175 0.0584 0.1265
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2039 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0165 0.0534 0.0409
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0796 0.3721 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0123 0.0321 1
Entamoeba histolytica hypothetical protein 0.0203 0.0725 0.1657
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.102 0.1526
Loa Loa (eye worm) raf kinase 0.026 0.1014 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0255 0.0988 0.1426
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0796 0.3721 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.2039 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0255 0.0988 0.0905
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0255 0.0988 0.087
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2039 1 1
Brugia malayi Raf kinase 0.0253 0.0974 0.0855
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0796 0.3721 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0796 0.3721 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0796 0.3721 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0255 0.0988 0.239
Plasmodium falciparum dihydroorotate dehydrogenase 0.2039 1 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0255 0.0988 0.239
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2039 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2039 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0113 0.027 0.0391
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0796 0.3721 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0255 0.0988 0.239
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0796 0.3721 0.3663
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0255 0.0988 0.0905
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0175 0.0584 0.1265
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0255 0.0988 0.1426
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0796 0.3721 1
Leishmania major dihydroorotate dehydrogenase 0.2039 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of PDE4 purified from human U937 cells after 30 mins ChEMBL. 22137342
IC50 (binding) = 6.88 uM Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay ChEMBL. 22137342

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.