Detailed information for compound 1617805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.416 | Formula: C20H21F3N6O
  • H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1cccc(c1)n1nnc2c1nc(cc2)N1CCC2(C1)CCNCC2)(F)F
  • InChi: 1S/C20H21F3N6O/c21-20(22,23)30-15-3-1-2-14(12-15)29-18-16(26-27-29)4-5-17(25-18)28-11-8-19(13-28)6-9-24-10-7-19/h1-5,12,24H,6-11,13H2
  • InChiKey: HTUDOJBIRXEVQX-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 Pim-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
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
Trichomonas vaginalis cyclin B, putative 0.0076 0.0337 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0076 0.0337 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0301 0.1805 0.1668
Brugia malayi Cyclin, N-terminal domain containing protein 0.0076 0.0337 0.0161
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Brugia malayi Protein kinase domain containing protein 0.0053 0.0187 0.0007
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0187 0.4119
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0301 0.1805 0.1807
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.0187 0.0007
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0187 0.0188
Loa Loa (eye worm) cyclin domain-containing protein 0.0052 0.018 0.0181
Trichomonas vaginalis cyclin D, putative 0.0052 0.018 0.3854
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0203 0.1169 0.1015
Trichomonas vaginalis cyclins, putative 0.0076 0.0337 1
Plasmodium vivax hypothetical protein, conserved 0.0301 0.1805 1
Toxoplasma gondii hypothetical protein 0.0301 0.1805 1
Echinococcus multilocularis serotonin transporter 0.0301 0.1805 0.1668
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0203 0.1169 0.5669
Trichomonas vaginalis cyclin D, putative 0.0052 0.018 0.3854
Loa Loa (eye worm) hypothetical protein 0.1545 0.9926 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.018 0.3854
Echinococcus granulosus cyclins 0.0052 0.018 0.0167
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0301 0.1805 0.1655
Loa Loa (eye worm) serotonin transporter b 0.0301 0.1805 0.1819
Brugia malayi hypothetical protein 0.0301 0.1805 0.1668
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0203 0.1169 0.1165
Plasmodium falciparum amino acid transporter, putative 0.0301 0.1805 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.1545 0.9926 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0301 0.1805 0.1655
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0301 0.1805 0.1655
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0301 0.1805 0.1655
Schistosoma mansoni sodium-dependent amino acid transporter 0.0301 0.1805 0.1655
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0203 0.1169 0.1015
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0301 0.1805 0.1668
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0203 0.1169 0.1178
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0301 0.1805 0.1655
Schistosoma mansoni serine/threonine protein kinase 0.1316 0.843 0.8401
Echinococcus granulosus serotonin transporter 0.0301 0.1805 0.1807
Echinococcus granulosus cyclins 0.0052 0.018 0.0167
Echinococcus granulosus cyclins 0.0052 0.018 0.0167
Echinococcus multilocularis cyclin B 0.0076 0.0337 0.0161
Onchocerca volvulus 0.0301 0.1805 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0301 0.1805 0.1655
Trypanosoma cruzi CYC2-like cyclin, putative 0.0076 0.0337 1
Trichomonas vaginalis cyclins, putative 0.0052 0.018 0.3854
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.0187 0.0432
Leishmania major cyclin 0.0076 0.0337 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0301 0.1805 0.5
Plasmodium falciparum transporter, putative 0.0301 0.1805 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0301 0.1805 0.1655
Echinococcus granulosus cyclin dependent kinase 0.0053 0.0187 0.0173
Schistosoma mansoni sodium/chloride dependent transporter 0.1545 0.9926 0.9925
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.0187 0.0432
Echinococcus granulosus cyclins 0.0052 0.018 0.0167
Giardia lamblia Kinase, CMGC CDK 0.0053 0.0187 0.0432
Loa Loa (eye worm) solute carrier family 6 member 4 0.0301 0.1805 0.1819
Echinococcus granulosus sodium and chloride dependent glycine 0.1545 0.9926 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.1545 0.9926 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.1545 0.9926 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0301 0.1805 0.1668
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Loa Loa (eye worm) norepinephrine transporter 0.0301 0.1805 0.1819
Schistosoma mansoni cyclin B 0.0076 0.0337 0.016
Loa Loa (eye worm) hypothetical protein 0.1545 0.9926 1
Trichomonas vaginalis cyclin A, putative 0.0076 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0301 0.1805 0.1655
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0301 0.1805 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0053 0.0187 0.0007
Trypanosoma cruzi cyclin, putative 0.0076 0.0337 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0301 0.1805 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1545 0.9926 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0301 0.1805 0.1668
Plasmodium vivax amine transporter, putative 0.0301 0.1805 1
Trichomonas vaginalis cyclin B, putative 0.0076 0.0337 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0053 0.0187 0.0173
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0301 0.1805 1
Echinococcus multilocularis cyclin dependent kinase 6 0.1316 0.843 0.8465
Trypanosoma cruzi cyclin, putative 0.0076 0.0337 1
Echinococcus granulosus cyclin B 0.0076 0.0337 0.0325
Loa Loa (eye worm) hypothetical protein 0.0076 0.0337 0.0339
Trichomonas vaginalis cyclin B3, putative 0.0052 0.018 0.3854
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0187 0.0007
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0301 0.1805 0.1807
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Trichomonas vaginalis cyclin B, putative 0.0076 0.0337 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0187 0.0188
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Trypanosoma brucei mitotic cyclin 6 0.0076 0.0337 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0301 0.1805 0.1668
Echinococcus granulosus cyclins 0.0052 0.018 0.0167
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0301 0.1805 0.1807
Giardia lamblia G2/mitotic-specific cyclin B 0.0076 0.0337 1
Echinococcus granulosus cyclin dependent kinase 5 0.0053 0.0187 0.0173
Trichomonas vaginalis cyclin B, putative 0.0076 0.0337 1
Onchocerca volvulus 0.0301 0.1805 1
Toxoplasma gondii hypothetical protein 0.0301 0.1805 1
Entamoeba histolytica cyclin, putative 0.0076 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Brugia malayi cell division control protein 2 homolog 0.0053 0.0187 0.0007
Trichomonas vaginalis cyclin B, putative 0.0052 0.018 0.3854
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0053 0.0187 0.0516
Echinococcus granulosus cyclin dependent kinase 1 0.0053 0.0187 0.0173
Echinococcus granulosus cyclin dependent kinase 6 0.1316 0.843 0.849
Echinococcus granulosus cyclin B3 1 0.0052 0.018 0.0167
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0187 0.4119
Brugia malayi Cyclin, N-terminal domain containing protein 0.0076 0.0337 0.0161
Loa Loa (eye worm) hypothetical protein 0.0076 0.0337 0.0339
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.0187 0.0188
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0301 0.1805 0.1668
Trichomonas vaginalis cyclins, putative 0.0076 0.0337 1
Onchocerca volvulus 0.0301 0.1805 1
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.1169 0.1008
Schistosoma mansoni sodium/chloride dependent transporter 0.0301 0.1805 0.1655
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.0187 0.0007
Trichomonas vaginalis cyclins, putative 0.0076 0.0337 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0301 0.1805 0.1819
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0301 0.1805 1
Echinococcus granulosus sodium and chloride dependent glycine 0.1545 0.9926 1
Echinococcus multilocularis cyclin dependent kinase 0.0053 0.0187 0.0007
Plasmodium falciparum protein kinase 5 0.0053 0.0187 0.0042
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0301 0.1805 0.1655
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Giardia lamblia Kinase, CMGC CDK 0.0053 0.0187 0.0432
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0301 0.1805 0.1807
Echinococcus granulosus cyclin b3 0.0052 0.018 0.0167
Onchocerca volvulus 0.0301 0.1805 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0187 0.4119
Brugia malayi Protein kinase domain containing protein 0.0203 0.1169 0.1015
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0301 0.1805 0.1668
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0187 0.0007
Trichomonas vaginalis cyclins, putative 0.0076 0.0337 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0052 0.018 0.0167
Loa Loa (eye worm) hypothetical protein 0.0041 0.0113 0.0114
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0203 0.1169 0.1178
Loa Loa (eye worm) hypothetical protein 0.0301 0.1805 0.1819
Trypanosoma cruzi cyclin 6, putative 0.0076 0.0337 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.068 uM Inhibition of PIM1 ChEMBL. 22266039

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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