Detailed information for compound 1854377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 262.655 | Formula: C10H7ClN6O
  • H donors: 1 H acceptors: 4 LogP: 1.65 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(n1)n1[nH]cc(c1=O)n1cncn1
  • InChi: 1S/C10H7ClN6O/c11-8-2-1-3-9(15-8)17-10(18)7(4-13-17)16-6-12-5-14-16/h1-6,13H
  • InChiKey: KGGQCKPZNZJBJX-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1002 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0745 0.6753 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trichomonas vaginalis PIKK family atypical protein kinase 0.0599 0.4901 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0797 0.7408 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Loa Loa (eye worm) phosphatidylinositol 3 0.1002 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trichomonas vaginalis PIKK family atypical protein kinase 0.0541 0.4171 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0599 0.4901 0.4901
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0599 0.4901 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0541 0.4171 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0797 0.7408 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0651 0.5555 0.5555
Trichomonas vaginalis PIKK family atypical protein kinase 0.1002 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.054 0.4161 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0541 0.4171 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0672 0.5829 0.5829
Trichomonas vaginalis PIKK family atypical protein kinase 0.0336 0.1579 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.4826 0.4826
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trichomonas vaginalis PIKK family atypical protein kinase 0.0593 0.4826 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.054 0.4161 0.4161
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0798 0.7418 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0336 0.1579 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0336 0.1579 0.1579
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1002 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0474 0.3322 0.207
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1002 1 1
Giardia lamblia GTOR 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0269 0.0729 0.0729
Loa Loa (eye worm) phosphatidylinositol 3 0.0336 0.1579 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0797 0.7408 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0797 0.7408 0.7408
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1792 0.1792
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0416 0.2592 0.1204
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1002 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.1792 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0541 0.4171 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0336 0.1579 0.1579
Trypanosoma cruzi target of rapamycin kinase 3 0.0798 0.7418 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0745 0.6753 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0336 0.1579 0.1579
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0797 0.7408 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.054 0.4161 0.4161
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1002 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0798 0.7418 0.6934
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1002 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0856 0.8147 0.8147
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1002 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 9.9763 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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