Detailed information for compound 1077866

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.746 | Formula: C17H11ClF2N4
  • H donors: 1 H acceptors: 2 LogP: 4.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1=CC(n2c(N1)ncn2)c1c(F)cccc1F
  • InChi: 1S/C17H11ClF2N4/c18-11-6-4-10(5-7-11)14-8-15(24-17(23-14)21-9-22-24)16-12(19)2-1-3-13(16)20/h1-9,15H,(H,21,22,23)
  • InChiKey: VBMNVDDALBDOGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.012 0.3004 0.8052
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0891 0.2485
Loa Loa (eye worm) hypoxia-induced factor 1 0.0312 0.9159 0.9159
Schistosoma mansoni hypothetical protein 0.0036 0.0318 0.0886
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0138 0.3585 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0138 0.3585 1
Loa Loa (eye worm) CYP4Cod1 0.0073 0.148 0.148
Schistosoma mansoni aryl hydrocarbon receptor 0.0101 0.2384 0.6649
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.837 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0138 0.3585 0.3585
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0138 0.3585 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.0318 0.0318
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.3654 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.148 0.148
Trypanosoma cruzi cytochrome P450, putative 0.0073 0.148 0.3559
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Echinococcus granulosus transcription factor Dp 1 0.008 0.1717 0.4789
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.6619 0.6619
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.012 0.3004 0.8052
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0138 0.3585 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.012 0.3004 0.8379
Brugia malayi follicle stimulating hormone receptor 0.0233 0.6619 0.6619
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.837 1
Schistosoma mansoni single-minded 0.0101 0.2384 0.6649
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 0.1567 0.1567
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0891 0.2485
Trypanosoma brucei cytochrome P450, putative 0.0073 0.148 0.3559
Brugia malayi PAS domain containing protein 0.0101 0.2384 0.2384
Echinococcus multilocularis transfer RNA-Lys 0.0075 0.1543 0.4304
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0138 0.3585 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Brugia malayi hypoxia-induced factor 1 0.0312 0.9159 0.9159
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0073 0.148 0.3559
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0073 0.148 0.3485
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.012 0.3004 0.8222
Schistosoma mansoni lipoxygenase 0.0054 0.0891 0.2485
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.012 0.3004 0.8052
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Echinococcus multilocularis transcription factor Dp 1 0.008 0.1717 0.4789
Echinococcus granulosus single minded 2 0.0075 0.1543 0.4304
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0138 0.3585 0.3585
Toxoplasma gondii cytochrome p450 superfamily protein 0.0036 0.0318 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0138 0.3585 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.148 0.148
Mycobacterium ulcerans putative regulatory protein 0.0075 0.1543 0.3673
Brugia malayi Cytochrome P450 family protein 0.0073 0.148 0.148
Echinococcus multilocularis 0.0036 0.0318 0.0886
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.012 0.3004 0.8379
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.012 0.3004 0.3004
Loa Loa (eye worm) cytochrome P450 0.0036 0.0318 0.0318
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Schistosoma mansoni cytochrome P450 0.0036 0.0318 0.0886
Brugia malayi Cytochrome P450 family protein 0.0075 0.1567 0.1567
Leishmania major cytochrome p450-like protein 0.0073 0.148 0.3559
Brugia malayi cytochrome P450 0.0036 0.0318 0.0318
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.837 0.5
Brugia malayi bHLH-PAS transcription factor 0.0075 0.1543 0.1543
Echinococcus granulosus cytochrome P450 2K1 0.0036 0.0318 0.0886
Loa Loa (eye worm) hypothetical protein 0.0036 0.0312 0.0312
Onchocerca volvulus 0.0075 0.1543 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.3654 1
Brugia malayi Cytochrome P450 family protein 0.0073 0.148 0.148
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.837 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.3654 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.837 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0112 0.2744 0.2744
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.012 0.3004 0.8379
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0138 0.3585 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum alkaline phosphatase level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum albumin level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum Na+ level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as elevation in serum alanine aminotransferase level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as mortality at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum creatinine level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum total bilirubin level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum globulin level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum K+ level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum phosphorus level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on red blood cells count at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on monocytes count at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as weight loss at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum albumin level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as behavioral changes at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on white blood cells count at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as elevation in serum Na+ level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on hematocrit at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on basophils percent at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on hemoglobin concentration at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum Ca2+ level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum phosphorus level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum alanine aminotransferase level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on red cell distribution width at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on eosinophils percent at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on mean corpuscular volume at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as elevation in serum bilirubin level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum globulin level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum amylase level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as mortality at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum glucose level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on platelets count at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on mean platelet volume at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on lymphocytes count at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on neutrophils count at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum total protein level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as morbidity at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as weight loss at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum Ca2+ level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum glucose level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on hemoglobin at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum amylase level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in blood urea nitrogen level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum blood urea nitrogen level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum K+ level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on serum creatinine level at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum total protein level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as morphological changes at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803
Activity (ADMET) Acute toxicity in CL57BL/6 mouse assessed as effect on mean corpuscular at 7.9 mg/kg, iv administered as single dose after 24 hrs ChEMBL. 21786803
Activity (ADMET) Toxicity in HBV infected transgenic 1.3.32 mouse assessed as change in serum alkaline phosphatase level at 7.9 to 25 mg/kg, po qd for 14 days ChEMBL. 21786803

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

No literature references available for this target.

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