Detailed information for compound 416444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.767 | Formula: C16H14ClN5O3
  • H donors: 2 H acceptors: 4 LogP: 2.12 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ncc2nc1OCCCCOc1c(NC(=O)N2)cc(Cl)cc1
  • InChi: 1S/C16H14ClN5O3/c17-10-3-4-13-11(7-10)20-16(23)22-14-9-19-12(8-18)15(21-14)25-6-2-1-5-24-13/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23)
  • InChiKey: VMPYQVMKFSUWQM-UHFFFAOYSA-N  

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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454

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 methionine aminopeptidase 2, putative 0.0375 1 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0375 1 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.0375 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0375 1 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0375 1 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0375 1 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0375 1 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0375 1 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0375 1 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0375 1 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0375 1 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0375 1 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0375 1 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0375 1 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0375 1 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0375 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0375 1 0.5
Giardia lamblia Methionine aminopeptidase 0.0375 1 0.5
Leishmania major methionine aminopeptidase 2, putative 0.0375 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 3.8 micromol.hr/L AUC in mouse plasma at 10 mg/kg ChEMBL. 17935989
AUC (ADMET) = 3.8 micromol.hr/L AUC in mouse plasma at 10 mg/kg ChEMBL. 17935989
EC2 (functional) = 57.6 uM Cytotoxicity against HeLa cells by MTS assay ChEMBL. 17352464
EC2 (functional) = 57.6 uM Cytotoxicity against HeLa cells by MTS assay ChEMBL. 17352464
EC50 (functional) = 1.3 uM Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubicin by FACS assay ChEMBL. 17352464
EC50 (functional) = 1.3 uM Inhibition of doxorubicin-induced cell cycle arrest in H1299 cells at G2/M phase by FACS assay ChEMBL. 17935989
EC50 (functional) = 1.3 uM Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubicin by FACS assay ChEMBL. 17352464
EC50 (functional) = 3.08 uM Cytotoxicity against HeLa cells in presence of doxorubicin by MTS assay ChEMBL. 17352464
EC50 (functional) = 3.08 uM Cytotoxicity against HeLa cells in presence of doxorubicin by MTS assay ChEMBL. 17352464
EC50 (functional) > 10 uM Accumulation of H1299 cells in G2/M phase measured as cell cylce arrest by FACS assay ChEMBL. 17352464
EC50 (functional) > 10 uM Cell cycle arrest in human NCI-H1299 cells assessed as accumulation at G2/M phase by FACS ChEMBL. 17931867
EC50 (functional) > 10 uM Cell cycle arrest in H1299 cells by accumulation at G2/M phase by FACS assay ChEMBL. 17935989
EC50 (functional) > 10 uM Accumulation of H1299 cells in G2/M phase measured as cell cylce arrest by FACS assay ChEMBL. 17352464
EC50 (functional) > 10 uM Cell cycle arrest in human NCI-H1299 cells assessed as accumulation at G2/M phase by FACS ChEMBL. 17931867
EC50 (functional) = 57.6 uM Cytotoxicity against HeLa cells by MTS assay ChEMBL. 17935989
EC50 (functional) = 57.6 uM Cytotoxicity against HeLa cells by MTS assay ChEMBL. 17935989
EC50 (functional) > 59.29 uM Antiproliferative activity against human HeLa cells by MTS assay ChEMBL. 17931867
EC50 (functional) > 59.29 uM Antiproliferative activity against human HeLa cells by MTS assay ChEMBL. 17931867
IC50 (binding) = 6 nM Inhibition of recombinant Chk1 ChEMBL. 17352464
IC50 (binding) = 6 nM Inhibition of Chk1 enzyme by radiometric assay ChEMBL. 17931867
IC50 (binding) = 6 nM Inhibition of Chk1 ChEMBL. 17935989
IC50 (binding) = 6 nM Inhibition of recombinant Chk1 ChEMBL. 17352464
IC50 (binding) = 6 nM Inhibition of Chk1 enzyme by radiometric assay ChEMBL. 17931867
IC50 (binding) = 6 nM Inhibition of Chk1 ChEMBL. 17935989
Ratio EC50 (functional) 0 Ratio of EC50 against HeLa cells in presence of camptothecin over EC50 of camptothecin for HeLa cells ChEMBL. 17352464

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17352464

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

3 literature references were collected for this gene.

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