Detailed information for compound 1580835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.865 | Formula: C22H19ClN4O
  • H donors: 2 H acceptors: 3 LogP: 4.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1c2cncc1)C
  • InChi: 1S/C22H19ClN4O/c1-13(2)25-22(28)16-7-5-6-14-17-12-24-11-10-15(17)21(27-20(14)16)26-19-9-4-3-8-18(19)23/h3-13H,1-2H3,(H,25,28)(H,26,27)
  • InChiKey: QBGYLZQNONTKJL-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 Pim-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens BCL2-associated agonist of cell death Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Serine\/threonine protein kinase homolog 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
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative 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
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0193 0.1341 0.2549
Echinococcus granulosus choline O acetyltransferase 0.0108 0.0178 0.026
Echinococcus multilocularis epidermal growth factor receptor 0.0164 0.0951 0.1808
Echinococcus multilocularis epidermal growth factor receptor 0.0306 0.2884 0.5481
Echinococcus granulosus epidermal growth factor receptor 0.0164 0.0951 0.1742
Loa Loa (eye worm) choline O-acetyltransferase 0.0108 0.0178 0.0136
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0186 0.1247 0.1211
Schistosoma mansoni tyrosine kinase 0.0163 0.0928 0.3117
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0193 0.1341 0.2489
Schistosoma mansoni tyrosine kinase 0.0163 0.0928 0.3117
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0186 0.1247 1
Brugia malayi Protein kinase domain containing protein 0.0193 0.1341 0.1305
Brugia malayi Furin-like cysteine rich region family protein 0.0306 0.2884 0.2854
Leishmania major carnitine palmitoyltransferase-like protein 0.0186 0.1247 0.2104
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.1341 0.1305
Schistosoma mansoni tyrosine kinase 0.0163 0.0928 0.3117
Schistosoma mansoni tyrosine kinase 0.0164 0.0951 0.32
Loa Loa (eye worm) hypothetical protein 0.0108 0.0178 0.0136
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0193 0.1341 0.1305
Schistosoma mansoni serine/threonine protein kinase 0.0193 0.1341 0.4571
Loa Loa (eye worm) TK/EGFR protein kinase 0.0306 0.2884 0.2854
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.1341 0.1305
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.048 0.5262 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.048 0.5262 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.048 0.5262 1
Echinococcus granulosus epidermal growth factor receptor 0.0306 0.2884 0.5445
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0164 0.0951 0.1742
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0186 0.1247 0.2371
Schistosoma mansoni choline o-acyltransferase 0.0108 0.0178 0.0478
Schistosoma mansoni choline o-acyltransferase 0.0108 0.0178 0.0478
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0186 0.1247 0.2104
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0108 0.0178 0.0136
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0186 0.1247 0.1211
Brugia malayi Choline O-acetyltransferase 0.0108 0.0178 0.0136
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.048 0.5262 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0108 0.0178 0.0136
Loa Loa (eye worm) hypothetical protein 0.0828 1 1
Schistosoma mansoni tyrosine kinase 0.0164 0.0951 0.32
Brugia malayi Choline O-acetyltransferase 0.0108 0.0178 0.0136
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0193 0.1341 1
Echinococcus multilocularis insulin receptor 0.0098 0.0042 0.008
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0186 0.1247 0.2309
Schistosoma mansoni tyrosine kinase 0.0306 0.2884 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0098 0.0042 0.008
Echinococcus multilocularis choline O acetyltransferase 0.0108 0.0178 0.0338
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.048 0.5262 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA ChEMBL. 21982499
EC50 (functional) = 0.224 uM Antiproliferative activity against human MV411 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (binding) = 0.89 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) = 6.38 uM Antiproliferative activity against human K562 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (functional) = 7.47 uM Antiproliferative activity against human MDA-MB-231 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (functional) = 8.06 uM Antiproliferative activity against human MIAPaCa2 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
EC50 (functional) > 10 uM Antiproliferative activity against human PC3 cells assessed as cell viability after 4 days by alamar blue assay ChEMBL. 21982499
IC50 (binding) = 0.002 uM Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP] ChEMBL. 21982499
IC50 (binding) = 0.016 uM Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 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.
 
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.

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