Detailed information for compound 995705

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.283 | Formula: C13H10F3NO4S
  • H donors: 1 H acceptors: 2 LogP: 3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCOc1c(cccc1C(F)(F)F)/C=C/1\SC(=O)NC1=O
  • InChi: 1S/C13H10F3NO4S/c1-20-6-21-10-7(3-2-4-8(10)13(14,15)16)5-9-11(18)17-12(19)22-9/h2-5H,6H2,1H3,(H,17,18,19)/b9-5-
  • InChiKey: MZSVGOACCCDXKW-UITAMQMPSA-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-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
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
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 Protein kinase domain containing protein 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
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
Schistosoma mansoni serine/threonine 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
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
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0059
Trichomonas vaginalis glucosylceramidase, putative 0.1382 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0082 0.0533 1
Treponema pallidum hypothetical protein 0.0615 0.4411 1
Echinococcus granulosus dna polymerase kappa 0.0082 0.0533 0.1021
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0.0068 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0615 0.4411 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0193 0.1341 0.257
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0062 0.0385 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0387 0.0703
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.0533 1
Echinococcus granulosus GPCR family 2 0.0016 0.0052 0.0098
Echinococcus multilocularis microtubule associated protein 2 0.0725 0.5214 1
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0615 0.4411 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0062 0.0385 0.0729
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0385 0.6869
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0128 0.0157
Trypanosoma brucei DNA polymerase IV, putative 0.0082 0.0533 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Trypanosoma brucei DNA polymerase IV, putative 0.0075 0.0484 0.8967
Trichomonas vaginalis glucosylceramidase, putative 0.1382 1 1
Schistosoma mansoni ferritin 0.0018 0.0068 0.009
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0128 0.1445
Mycobacterium ulcerans bacterioferritin BfrB 0.0018 0.0068 0.002
Echinococcus multilocularis GPCR, family 2 0.0016 0.0052 0.0098
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0128 0.0157
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.026 0.4243
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0193 0.1341 0.1341
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0128 0.0157
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0052 0.0098
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0055 0.0336 0.0605
Giardia lamblia DINP protein human, muc B family 0.0062 0.0385 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0024 0.0108 0.1753
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0082 0.0533 0.0468
Echinococcus granulosus dna polymerase eta 0.0055 0.0336 0.0642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0282 0.054
Echinococcus multilocularis cpg binding protein 0.0031 0.016 0.0305
Schistosoma mansoni terminal deoxycytidyl transferase 0.0055 0.0336 0.0605
Echinococcus granulosus geminin 0.0354 0.2512 0.4817
Schistosoma mansoni cpg binding protein 0.0031 0.016 0.0267
Echinococcus multilocularis geminin 0.0354 0.2512 0.4817
Mycobacterium tuberculosis Conserved hypothetical protein 0.0055 0.0336 0.0617
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0052 0.0098
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.0533 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1382 1 1
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0615 0.4411 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0305 0.0305
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.1341 0.134
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0338 1
Trichomonas vaginalis glucosylceramidase, putative 0.1382 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.0533 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.1341 0.134
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.026 0.4243
Trypanosoma brucei unspecified product 0.0075 0.0484 0.8967
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.026 0.4243
Trichomonas vaginalis glucosylceramidase, putative 0.0956 0.6895 0.6873
Schistosoma mansoni ferritin light chain 0.0018 0.0068 0.009
Brugia malayi CXXC zinc finger family protein 0.0029 0.0148 0.0148
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Trichomonas vaginalis glucosylceramidase, putative 0.1382 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Trichomonas vaginalis glucosylceramidase, putative 0.0956 0.6895 0.6873
Trichomonas vaginalis glucosylceramidase, putative 0.1382 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0148 0.0147
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0052 0.0051
Schistosoma mansoni cpg binding protein 0.0029 0.0148 0.0244
Leishmania major hypothetical protein, conserved 0.0026 0.0128 0.2103
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0615 0.4411 1
Mycobacterium ulcerans DNA polymerase IV 0.0082 0.0533 0.1088
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0059
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0021 0.0039
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0282 0.0282
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Schistosoma mansoni hypothetical protein 0.0417 0.2968 0.5675
Schistosoma mansoni ferritin 0.0018 0.0068 0.009
Schistosoma mansoni microtubule-associated protein tau 0.0725 0.5214 1
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0059
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0305 0.0305
Echinococcus granulosus microtubule associated protein 2 0.0725 0.5214 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0055 0.0336 0.0642
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Schistosoma mansoni ferritin 0.0018 0.0068 0.009
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0128 0.2451
Schistosoma mansoni serine/threonine protein kinase 0.0193 0.1341 0.2541
Trypanosoma brucei unspecified product 0.0038 0.0211 0.321
Echinococcus granulosus expressed protein 0.0018 0.0068 0.0129
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0052 0.0098
Echinococcus multilocularis dnaJ subfamily B 0.0417 0.2968 0.5692
Loa Loa (eye worm) hypothetical protein 0.0055 0.0336 0.0335
Brugia malayi hypothetical protein 0.0017 0.0059 0.0059
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Brugia malayi ImpB/MucB/SamB family protein 0.0055 0.0336 0.0336
Echinococcus granulosus cpg binding protein 0.0031 0.016 0.0305
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0059
Loa Loa (eye worm) hypothetical protein 0.0026 0.0128 0.0127
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Mycobacterium ulcerans bacterioferritin BfrA 0.0018 0.0068 0.002
Loa Loa (eye worm) hypothetical protein 0.0044 0.0257 0.0256
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Brugia malayi hypothetical protein 0.0026 0.0128 0.0128
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0282 0.054
Brugia malayi Protein kinase domain containing protein 0.0193 0.1341 0.1341
Echinococcus multilocularis dna polymerase eta 0.0055 0.0336 0.0642
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0188 0.0188
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0305 0.0304
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0282 0.0503
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0055 0.0336 0.0642
Trichomonas vaginalis DNA polymerase eta, putative 0.0082 0.0533 0.0468
Loa Loa (eye worm) hypothetical protein 0.0035 0.0188 0.0187
Schistosoma mansoni hypothetical protein 0.0354 0.2512 0.4796
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0128 0.1445
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0282 0.0282
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0282 0.0503
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0615 0.4411 1
Trypanosoma brucei DNA polymerase eta, putative 0.0055 0.0336 0.5836
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0035 0.0188 0.032
Schistosoma mansoni ferritin light chain 0.0018 0.0068 0.009
Schistosoma mansoni ferritin 0.0018 0.0068 0.009
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0128 0.1445
Leishmania major DNA polymerase kappa, putative 0.0062 0.0385 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0055 0.0336 0.5836
Schistosoma mansoni apoferritin-2 0.0018 0.0068 0.009
Brugia malayi polk-prov protein 0.0044 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0051 0.0305 0.0304
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0193 0.1341 0.1866
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0052 0.0052
Schistosoma mansoni cpg binding protein 0.0031 0.016 0.0267
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Trichomonas vaginalis glucosylceramidase, putative 0.0907 0.6539 0.6515
Schistosoma mansoni apoferritin-2 0.0018 0.0068 0.009
Echinococcus granulosus dnaJ subfamily B 0.0417 0.2968 0.5692
Trypanosoma brucei unspecified product 0.0038 0.0211 0.321
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.0533 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0017 0.0059 0.0073
Entamoeba histolytica deoxycytidyl transferase, putative 0.0055 0.0336 0.5
Echinococcus multilocularis expressed protein 0.0018 0.0068 0.0129
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0257 0.4164
Schistosoma mansoni hypothetical protein 0.0354 0.2512 0.4796
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0052 0.0098
Schistosoma mansoni DNA polymerase eta 0.0055 0.0336 0.0605
Leishmania major DNA polymerase eta, putative 0.0055 0.0336 0.8496
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.0533 1
Echinococcus multilocularis dna polymerase kappa 0.0082 0.0533 0.1021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0282 0.054
Trichomonas vaginalis glucosylceramidase, putative 0.1382 1 1
Onchocerca volvulus Glucosylceramidase homolog 0.0907 0.6539 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0282 0.054
Mycobacterium ulcerans DNA polymerase IV 0.0082 0.0533 0.1088
Echinococcus granulosus ferritin 0.0018 0.0068 0.0129
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0021 0.0039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0282 0.0503
Loa Loa (eye worm) hypothetical protein 0.0016 0.0052 0.0051
Brugia malayi ImpB/MucB/SamB family protein 0.0055 0.0336 0.0336
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0257 0.4164
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0193 0.1341 0.257
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0055 0.0336 0.0335
Echinococcus multilocularis ferritin 0.0018 0.0068 0.0129

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.46 uM Inhibition of human recombinant Pim1 by ATP depletion assay ChEMBL. 19072652
IC50 (binding) = 1.5 uM Inhibition of human recombinant Pim2 by ATP depletion assay ChEMBL. 19072652
IC50 (functional) = 68 uM Antiproliferative activity against human PC3 cells after 48 hrs by MTS assay ChEMBL. 19072652

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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