Detailed information for compound 315674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.487 | Formula: C22H26FN7O
  • H donors: 2 H acceptors: 4 LogP: 2.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)c1nnnn1C)NCC1CCCN(C1)Cc1ccc(cc1)F
  • InChi: 1S/C22H26FN7O/c1-29-21(26-27-28-29)18-5-2-6-20(12-18)25-22(31)24-13-17-4-3-11-30(15-17)14-16-7-9-19(23)10-8-16/h2,5-10,12,17H,3-4,11,13-15H2,1H3,(H2,24,25,31)
  • InChiKey: PIGMGISORAKQDC-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
Giardia lamblia G2/mitotic-specific cyclin B 0.01 0.1839 1
Echinococcus granulosus cyclin b3 0.0052 0.0146 0.0206
Brugia malayi Cyclin, N-terminal domain containing protein 0.01 0.1839 0.4668
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.025 0.7056 1
Trypanosoma cruzi cdc2-related kinase 1 0.0085 0.1288 0.7006
Schistosoma mansoni d-amino acid oxidase 0.0334 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0085 0.1288 0.7006
Echinococcus granulosus cyclins 0.0052 0.0146 0.0206
Echinococcus multilocularis cyclin dependent kinase 5 0.0085 0.1288 0.1826
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0306 0.9027 0.5
Entamoeba histolytica cyclin family protein 0.0052 0.0146 0.0792
Trichomonas vaginalis cyclin D, putative 0.0052 0.0146 0.0792
Trypanosoma cruzi cdc2-related kinase 3 0.0085 0.1288 0.7006
Brugia malayi Protein kinase domain containing protein 0.0085 0.1288 0.327
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.025 0.7056 0.7056
Trichomonas vaginalis CMGC family protein kinase 0.0085 0.1288 0.7006
Trichomonas vaginalis cyclin B, putative 0.01 0.1839 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0146 0.0792
Trichomonas vaginalis cyclins, putative 0.01 0.1839 1
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Entamoeba histolytica cell division protein kinase 2, putative 0.0085 0.1288 0.7006
Entamoeba histolytica cyclin, putative 0.0052 0.0146 0.0792
Plasmodium vivax protein kinase Crk2 0.0085 0.1288 1
Brugia malayi hypothetical protein 0.012 0.2507 0.6366
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0085 0.1288 0.7006
Leishmania major cyclin 0.01 0.1839 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0085 0.1288 0.7006
Loa Loa (eye worm) hypothetical protein 0.0083 0.1241 0.1241
Echinococcus granulosus cyclin dependent kinase 5 0.0085 0.1288 0.1826
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0085 0.1288 0.7006
Trypanosoma brucei cdc2-related kinase 3 0.0085 0.1288 0.7006
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0085 0.1288 0.1288
Loa Loa (eye worm) hypothetical protein 0.012 0.2507 0.2507
Giardia lamblia Cyclin A 0.0052 0.0146 0.0792
Giardia lamblia Kinase, CMGC CDK 0.0085 0.1288 0.7006
Plasmodium falciparum protein kinase 5 0.0085 0.1288 1
Trichomonas vaginalis cyclins, putative 0.01 0.1839 1
Entamoeba histolytica cyclin family protein 0.0052 0.0146 0.0792
Brugia malayi cell division control protein 2 homolog 0.0085 0.1288 0.327
Schistosoma mansoni cyclins 0.0052 0.0146 0.0146
Echinococcus multilocularis cyclin B3 1 0.0052 0.0146 0.0206
Schistosoma mansoni cyclin B 0.01 0.1839 0.1839
Trypanosoma cruzi CYC2-like cyclin, putative 0.01 0.1839 1
Trypanosoma cruzi cdc2-related kinase 1 0.0085 0.1288 0.7006
Trypanosoma cruzi cdc2-related kinase 3 0.0085 0.1288 0.7006
Echinococcus granulosus cyclin B3 1 0.0052 0.0146 0.0206
Trypanosoma cruzi cyclin, putative 0.01 0.1839 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0161 0.3939 0.5582
Loa Loa (eye worm) hypothetical protein 0.01 0.1839 0.1839
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Loa Loa (eye worm) hypothetical protein 0.012 0.2507 0.2507
Echinococcus granulosus cyclin dependent kinase 1 0.0085 0.1288 0.1826
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.025 0.7056 1
Trichomonas vaginalis cyclins, putative 0.0061 0.0461 0.2509
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Trichomonas vaginalis CMGC family protein kinase 0.0085 0.1288 0.7006
Giardia lamblia Hypothetical protein 0.0052 0.0146 0.0792
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0085 0.1288 0.1826
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.01 0.1839 1
Trichomonas vaginalis cyclin A, putative 0.01 0.1839 1
Trichomonas vaginalis cyclins, putative 0.01 0.1839 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0085 0.1288 1
Giardia lamblia Kinase, CMGC CDK 0.0085 0.1288 0.7006
Onchocerca volvulus 0.01 0.1839 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0334 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0085 0.1288 0.1288
Trichomonas vaginalis cyclins, putative 0.01 0.1839 1
Echinococcus granulosus cyclins 0.0052 0.0146 0.0206
Trypanosoma brucei mitotic cyclin 6 0.01 0.1839 1
Schistosoma mansoni cyclin B3 0.0161 0.3939 0.3939
Plasmodium falciparum cyclin 0.0052 0.0146 0.113
Echinococcus granulosus cyclins 0.0052 0.0146 0.0206
Loa Loa (eye worm) hypothetical protein 0.025 0.7056 0.7056
Loa Loa (eye worm) hypothetical protein 0.01 0.1839 0.1839
Schistosoma mansoni serine/threonine protein kinase 0.0085 0.1288 0.1288
Trypanosoma cruzi cyclin 6, putative 0.01 0.1839 1
Trypanosoma cruzi cyclin, putative 0.01 0.1839 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0023 0.0023
Trichomonas vaginalis cyclin D, putative 0.0052 0.0146 0.0792
Loa Loa (eye worm) cyclin domain-containing protein 0.0161 0.3939 0.3939
Echinococcus multilocularis cyclin dependent kinase 1 0.0085 0.1288 0.1826
Echinococcus multilocularis cyclin B 0.01 0.1839 0.2606
Trichomonas vaginalis cyclin B, putative 0.01 0.1839 1
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Schistosoma mansoni serine/threonine protein kinase 0.0085 0.1288 0.1288
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Echinococcus granulosus cyclin dependent kinase 0.0085 0.1288 0.1826
Echinococcus multilocularis cyclins 0.0052 0.0146 0.0206
Trichomonas vaginalis cyclin B, putative 0.01 0.1839 1
Entamoeba histolytica cyclin, putative 0.01 0.1839 1
Trichomonas vaginalis cyclin B, putative 0.01 0.1839 1
Echinococcus multilocularis cyclin dependent kinase 0.0085 0.1288 0.1826
Echinococcus granulosus cyclin B 0.01 0.1839 0.2606
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0161 0.3939 0.5582
Brugia malayi Cyclin, N-terminal domain containing protein 0.0161 0.3939 1
Echinococcus multilocularis cyclin b3 0.0052 0.0146 0.0206
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0334 1 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0085 0.1288 0.1826
Trichomonas vaginalis cyclins, putative 0.0052 0.0146 0.0792
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0085 0.1288 0.1288
Echinococcus granulosus cyclins 0.0052 0.0146 0.0206
Trichomonas vaginalis cyclin B, putative 0.0052 0.0146 0.0792
Brugia malayi Cyclin, N-terminal domain containing protein 0.01 0.1839 0.4668
Echinococcus granulosus cyclins 0.0052 0.0146 0.0206
Trichomonas vaginalis cyclin B3, putative 0.0052 0.0146 0.0792
Trypanosoma brucei cdc2-related kinase 1 0.0085 0.1288 0.7006

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3500 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
IC50 (functional) > 10000 nM Evaluated for inhibition of eotaxin-induced [Ca2+] release in human eosinophils ChEMBL. 15664858
Inhibition (functional) = 0 % Percentage inhibition of eotaxin-induced [Ca2+] release in human eosinophils was determined at 10000 nM ChEMBL. 15664858

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.

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