Detailed information for compound 1581201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.513 | Formula: C26H24FN7O
  • H donors: 2 H acceptors: 4 LogP: 4.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(cccc2c2c1ccnc2)c1nnc[nH]1
  • InChi: 1S/C26H24FN7O/c27-22-14-17(35-13-12-34-10-1-2-11-34)6-7-23(22)31-26-19-8-9-28-15-21(19)18-4-3-5-20(24(18)32-26)25-29-16-30-33-25/h3-9,14-16H,1-2,10-13H2,(H,31,32)(H,29,30,33)
  • InChiKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N  

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
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens BCL2-associated agonist of cell death Starlite/ChEMBL References
Homo sapiens Pim-3 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens Pim-2 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
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative 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
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
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-2 proto-oncogene, serine/threonine kinase 311 aa 278 aa 28.8 %
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-3 proto-oncogene, serine/threonine kinase 326 aa 296 aa 29.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0279 0.1541 0.1541
Brugia malayi Choline O-acetyltransferase 0.0199 0.1064 0.1064
Brugia malayi Protein kinase domain containing protein 0.0385 0.2177 0.2177
Loa Loa (eye worm) choline O-acetyltransferase 0.0199 0.1064 0.1064
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0385 0.2177 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0385 0.2177 0.2406
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0199 0.1064 0.1064
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0975 0.5689 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0279 0.1541 0.1032
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0279 0.1541 0.2709
Loa Loa (eye worm) hypothetical protein 0.0199 0.1064 0.1064
Echinococcus granulosus choline O acetyltransferase 0.0199 0.1064 0.187
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0199 0.1064 0.1064
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0975 0.5689 1
Loa Loa (eye worm) hypothetical protein 0.1698 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0385 0.2177 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0975 0.5689 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0975 0.5689 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0975 0.5689 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0279 0.1541 0.1541
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0385 0.2177 0.2177
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0279 0.1541 0.1032
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0279 0.1541 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0385 0.2177 0.2177
Leishmania major carnitine palmitoyltransferase-like protein 0.0279 0.1541 0.1032
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0385 0.2177 0.2177
Brugia malayi Choline O-acetyltransferase 0.0199 0.1064 0.1064
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0385 0.2177 0.3826

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) < 0.03 uM Antiproliferative activity against human MV411 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (binding) = 0.04 uM Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA ChEMBL. 21982499
EC50 (functional) = 0.44 uM Antiproliferative activity against human K562 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (functional) = 0.53 uM Antiproliferative activity against human MIAPaCa2 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (functional) = 0.79 uM Antiproliferative activity against human MDA-MB-231 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (functional) = 9.26 uM Antiproliferative activity against human PC3 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (binding) > 10 uM Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA ChEMBL. 21982499
IC50 (binding) = 0.004 uM Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP] ChEMBL. 21982499
IC50 (binding) = 0.005 uM Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP] ChEMBL. 21982499
IC50 (binding) = 0.012 uM Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP] ChEMBL. 21982499
IC50 (binding) = 0.028 uM Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP] ChEMBL. 21982499
IC50 (binding) = 0.035 uM Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP] ChEMBL. 21982499
IC50 (binding) = 0.061 uM Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP] ChEMBL. 21982499

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21982499

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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