Detailed information for compound 1257102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.324 | Formula: C13H11N5OS
  • H donors: 3 H acceptors: 3 LogP: 0.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nccc(n1)c1cc(c([nH]1)c1cccs1)C(=O)N
  • InChi: 1S/C13H11N5OS/c14-12(19)7-6-9(8-3-4-16-13(15)18-8)17-11(7)10-2-1-5-20-10/h1-6,17H,(H2,14,19)(H2,15,16,18)
  • InChiKey: CEKJXDVQNFUQAV-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 cell division cycle 7 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_129189 All targets in OG5_129189
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129189 All targets in OG5_129189
Loa Loa (eye worm) CDC7 protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Schistosoma japonicum ko:K02214 cell division control protein CDC7, putative Get druggable targets OG5_129189 All targets in OG5_129189
Onchocerca volvulus Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Candida albicans protein serine/threonine kinase Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Giardia lamblia Kinase, CDC7 Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus granulosus CDC7 cell division cycle 7 Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus multilocularis CDC7 cell division cycle 7 Get druggable targets OG5_129189 All targets in OG5_129189
Candida albicans protein serine/threonine kinase Get druggable targets OG5_129189 All targets in OG5_129189
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
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0011 0 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.0011 0 0.5
Echinococcus multilocularis CDC7 cell division cycle 7 0.0069 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Toxoplasma gondii ATPase, AAA family protein 0.0011 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.5211 0.5211
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.5211 0.5211
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0011 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.7159 0.7159
Echinococcus granulosus CDC7 cell division cycle 7 0.0069 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.7159 0.7159
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.7159 0.7159
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 0 0.5
Brugia malayi hypothetical protein 0.0041 0.5211 0.5211
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.7159 0.7159
Entamoeba histolytica hypothetical protein 0.0041 0.5211 1
Trypanosoma cruzi FHA domain containing protein, putative 0.0011 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.7159 0.7159
Treponema pallidum DNA ligase (lig) 0.0011 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.5211 1
Onchocerca volvulus 0.0069 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.5211 0.5211
Plasmodium vivax replication factor C subunit 1, putative 0.0011 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.5211 0.5211
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0011 0 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0069 1 1
Entamoeba histolytica hypothetical protein 0.0041 0.5211 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.7159 0.7159
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.7159 0.7159
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0011 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.7159 0.7159
Onchocerca volvulus 0.0069 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Giardia lamblia Kinase, CDC7 0.0069 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0069 1 1
Chlamydia trachomatis DNA ligase 0.0011 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.7159 0.7159
Schistosoma mansoni serine/threonine protein kinase 0.0069 1 1
Loa Loa (eye worm) CDC7 protein kinase 0.0069 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0069 1 1
Entamoeba histolytica hypothetical protein 0.0041 0.5211 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 11.2 uM.hr AUC (infinity) in Harlan nu/nu mouse at 10 mg/kg, po ChEMBL. 20873740
AUC (ADMET) = 20.9 uM.hr AUC (infinity) in Harlan nu/nu mouse at 10 mg/kg, iv ChEMBL. 20873740
CL (ADMET) = 27.3 ml/min.kg Clearance in Harlan nu/nu mouse at 10 mg/kg, iv ChEMBL. 20873740
Cmax (ADMET) = 8.9 uM Cmax in Harlan nu/nu mouse at 10 mg/kg, po ChEMBL. 20873740
Cmax (ADMET) = 58.4 uM Cmax in Harlan nu/nu mouse at 10 mg/kg, iv ChEMBL. 20873740
F (ADMET) = 51 % Bioavailability in Harlan nu/nu mouse at 10 mg/kg, po ChEMBL. 20873740
IC50 (binding) = 0.022 uM Inhibition of Cdc7 ChEMBL. 20873740
IC50 (functional) = 0.26 uM Antiproliferative activity against human A2780 cells expressing p53 after 72 hrs by celltiter-glo assay ChEMBL. 20873740
PPB (ADMET) = 68 % Plasma protein binding in human serum albumin ChEMBL. 20873740
T1/2 (ADMET) = 0.15 hr Half life in Harlan nu/nu mouse at 10 mg/kg, iv ChEMBL. 20873740
T1/2 (ADMET) = 0.7 hr Half life in Harlan nu/nu mouse at 10 mg/kg, po ChEMBL. 20873740
Tmax (ADMET) = 0.25 hr Tmax in Harlan nu/nu mouse at 10 mg/kg, po ChEMBL. 20873740
Vdss (ADMET) = 264 ml/kg Volume of distribution at steady state in Harlan nu/nu mouse at 10 mg/kg, iv ChEMBL. 20873740

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20873740

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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