Detailed information for compound 998845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.404 | Formula: C22H18N4O2
  • H donors: 2 H acceptors: 2 LogP: 4.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cncc(c1Nc1ccc2c(c1)[nH]cc2)c1ccc(c(c1)OC)OC
  • InChi: 1S/C22H18N4O2/c1-27-20-6-4-15(9-21(20)28-2)18-13-24-12-16(11-23)22(18)26-17-5-3-14-7-8-25-19(14)10-17/h3-10,12-13,25H,1-2H3,(H,24,26)
  • InChiKey: UXKAONQBOGJYCN-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 protein kinase C, theta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
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
Echinococcus granulosus intermediate filament protein 0.0053 0.0996 0.0996
Onchocerca volvulus 0.0048 0.0836 0.1255
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0474 0.0324
Schistosoma mansoni hypothetical protein 0.0037 0.0473 0.0473
Echinococcus multilocularis phd:f box containing protein 0.0035 0.0399 0.0399
Loa Loa (eye worm) jmjC domain-containing protein 0.013 0.3416 0.5008
Schistosoma mansoni hypothetical protein 0.0048 0.0813 0.0813
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0474 0.0474
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.3841 1
Schistosoma mansoni intermediate filament proteins 0.0053 0.0996 0.0996
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0813 0.0813
Loa Loa (eye worm) hypothetical protein 0.0052 0.0965 0.1415
Plasmodium vivax hypothetical protein, conserved 0.0059 0.1156 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0474 0.0324
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0813 0.1123
Echinococcus multilocularis PHD finger protein rhinoceros 0.0059 0.1156 0.1156
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0135 0.359 0.5264
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Schistosoma mansoni hypothetical protein 0.0338 1 1
Schistosoma mansoni chromobox protein 0.0072 0.1569 0.1569
Loa Loa (eye worm) hypothetical protein 0.0167 0.4581 0.6717
Echinococcus granulosus phd:f box containing protein 0.0035 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0167 0.4581 0.6717
Brugia malayi Bromodomain containing protein 0.0059 0.1156 0.1596
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0293 0.8594 1
Brugia malayi jmjC domain containing protein 0.0035 0.0399 0.0551
Schistosoma mansoni chromobox protein 0.0072 0.1569 0.1569
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0474 0.0324
Schistosoma mansoni hypothetical protein 0.0048 0.0813 0.0813
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0059 0.1156 0.1156
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.4078 0.5979
Leishmania major hypothetical protein, conserved 0.0037 0.0474 1
Loa Loa (eye worm) PHD-finger family protein 0.0059 0.1156 0.1695
Onchocerca volvulus 0.0037 0.0474 0.0409
Echinococcus multilocularis jumonji domain containing 1A 0.0035 0.0399 0.0399
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0399 0.0585
Schistosoma mansoni phd/f-box containing protein 0.0035 0.0399 0.0399
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0399 0.0585
Schistosoma mansoni hypothetical protein 0.0048 0.0813 0.0813
Loa Loa (eye worm) jmjC domain-containing protein 0.0121 0.313 0.4589
Echinococcus multilocularis lamin dm0 0.0053 0.0996 0.0996
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.1156 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0135 0.359 0.4956
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0473 0.0473
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.0996 0.1461
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.4078 0.563
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0474 0.0474
Brugia malayi intermediate filament protein 0.0053 0.0996 0.1375
Brugia malayi hypothetical protein 0.0237 0.682 0.9416
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0035 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0026 0.012 0.0176
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0474 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3098 0.4542
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0474 0.0983
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0669 0.0866
Schistosoma mansoni jumonji domain containing protein 0.0035 0.0399 0.0399
Brugia malayi beta-lactamase family protein 0.0037 0.0474 0.0654
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1569 0.1629
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0135 0.359 0.359
Brugia malayi jmjC domain containing protein 0.0035 0.0399 0.0551
Brugia malayi beta-lactamase family protein 0.0037 0.0474 0.0654
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0813 0.1192
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.3841 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0035 0.0399 0.0399
Onchocerca volvulus 0.0037 0.0474 0.0409
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0669 0.0557
Loa Loa (eye worm) beta-lactamase 0.0037 0.0474 0.0694
Loa Loa (eye worm) hypothetical protein 0.004 0.0573 0.084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0135 0.359 0.359
Echinococcus multilocularis chromobox protein 1 0.0072 0.1569 0.1569
Loa Loa (eye worm) hypothetical protein 0.0167 0.4581 0.6717
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0473 0.0473
Loa Loa (eye worm) hypothetical protein 0.0125 0.3248 0.4763
Echinococcus granulosus lamin 0.0053 0.0996 0.0996
Loa Loa (eye worm) hypothetical protein 0.0048 0.0813 0.1192
Loa Loa (eye worm) hypothetical protein 0.0059 0.1156 0.1695
Echinococcus multilocularis chromobox protein 1 0.0072 0.1569 0.1569
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0059 0.1156 0.1156
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.013
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.021 0.0307
Loa Loa (eye worm) hypothetical protein 0.0125 0.3248 0.4763
Onchocerca volvulus 0.0053 0.0996 0.1629
Schistosoma mansoni hypothetical protein 0.0059 0.1156 0.1156
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1569 0.1629
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0813 0.1123
Loa Loa (eye worm) hypothetical protein 0.0116 0.2979 0.4368
Brugia malayi chromobox protein homolog 3 0.004 0.0573 0.0791
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.3841 0.5335
Brugia malayi jmjC domain containing protein 0.0035 0.0399 0.0551
Echinococcus granulosus chromobox protein 1 0.0072 0.1569 0.1569
Loa Loa (eye worm) hypothetical protein 0.0176 0.487 0.7141
Loa Loa (eye worm) hypothetical protein 0.0035 0.0399 0.0585
Echinococcus multilocularis lamin 0.0053 0.0996 0.0996
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0474 0.0694
Brugia malayi hypothetical protein 0.0125 0.3248 0.4485
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0135 0.359 0.359
Brugia malayi jmjC domain containing protein 0.0251 0.7243 1
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0669 0.0557
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0135 0.359 0.359
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0694
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0836 0.1154
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.012 0.012
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.1156 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.4078 0.563
Treponema pallidum fructose-bisphosphate aldolase 0.0293 0.8594 0.5
Brugia malayi MH2 domain containing protein 0.012 0.3098 0.4277
Brugia malayi hypothetical protein 0.0037 0.0473 0.0653
Brugia malayi beta-lactamase 0.0037 0.0474 0.0654
Schistosoma mansoni hypothetical protein 0.0103 0.2567 0.2567
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.012 0.012
Echinococcus multilocularis jumonji domain containing protein 0.0081 0.1882 0.1882
Schistosoma mansoni lamin 0.0053 0.0996 0.0996
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0694
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0474 1
Echinococcus granulosus JmjC domain containing protein 4 0.0035 0.0399 0.0399
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 0.359 0.359
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3098 0.4542
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0474 0.0324
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Onchocerca volvulus Huntingtin homolog 0.0125 0.3248 0.6888
Echinococcus granulosus lamin dm0 0.0053 0.0996 0.0996
Loa Loa (eye worm) hypothetical protein 0.0035 0.0399 0.0585
Echinococcus granulosus lysine specific demethylase 6a 0.0035 0.0399 0.0399
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0251 0.7243 0.7243
Schistosoma mansoni phosphatidylserine receptor 0.0035 0.0399 0.0399
Schistosoma mansoni hypothetical protein 0.0048 0.0813 0.0813
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0035 0.0399 0.0399
Onchocerca volvulus 0.0167 0.4581 1
Toxoplasma gondii ABC1 family protein 0.0037 0.0474 0.0983
Echinococcus multilocularis musashi 0.0053 0.0996 0.0996
Onchocerca volvulus Alhambra homolog 0.0059 0.1156 0.2002
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0694
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0694
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.013
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Brugia malayi Heterochromatin protein 1 0.0072 0.1569 0.2166
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0474 0.0654
Giardia lamblia Fructose-bisphosphate aldolase 0.0293 0.8594 1
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.1569 0.23
Plasmodium falciparum phd finger protein, putative 0.0059 0.1156 1
Echinococcus granulosus jumonji domain containing 1A 0.0035 0.0399 0.0399
Loa Loa (eye worm) intermediate filament protein 0.0053 0.0996 0.1461
Echinococcus granulosus chromobox protein 1 0.0072 0.1569 0.1569
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0573 0.0442
Echinococcus multilocularis peregrin 0.0059 0.1156 0.1156
Loa Loa (eye worm) hypothetical protein 0.0237 0.682 1
Schistosoma mansoni jumonji domain containing protein 0.0211 0.5995 0.5995
Onchocerca volvulus 0.0053 0.0996 0.1629
Onchocerca volvulus 0.0037 0.0474 0.0409
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0813 0.0813
Echinococcus multilocularis GPCR, family 2 0.0048 0.0813 0.0813
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0694
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.0996 0.1375
Echinococcus multilocularis lysine specific demethylase 5A 0.013 0.3416 0.3416
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 0.359 0.359
Brugia malayi PHD-finger family protein 0.0059 0.1156 0.1596
Schistosoma mansoni jumonji/arid domain-containing protein 0.013 0.3416 0.3416
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0251 0.7243 0.7243
Schistosoma mansoni survival motor neuron protein 0.0048 0.0836 0.0836
Echinococcus granulosus lysine specific demethylase 5A 0.013 0.3416 0.3416
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.2567 0.3544
Echinococcus granulosus GPCR family 2 0.0048 0.0813 0.0813
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.682 0.682
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0813 0.0813
Echinococcus multilocularis geminin 0.0338 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.6786 1
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.021 0.0289
Loa Loa (eye worm) hypothetical protein 0.018 0.499 0.7317
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0694
Loa Loa (eye worm) hypothetical protein 0.0151 0.4078 0.5979
Trichomonas vaginalis esterase, putative 0.0037 0.0474 0.0324
Brugia malayi jmjC domain containing protein 0.013 0.3416 0.4716
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0573 0.0641
Loa Loa (eye worm) hypothetical protein 0.0103 0.2567 0.3763
Loa Loa (eye worm) hypothetical protein 0.0053 0.0996 0.1461
Loa Loa (eye worm) hypothetical protein 0.0031 0.0298 0.0437
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0813 0.0813
Echinococcus multilocularis lysine specific demethylase 6a 0.0035 0.0399 0.0399
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.8594 1
Schistosoma mansoni protein phosphatase 2C 0.0035 0.0399 0.0399
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0474 0.0324
Echinococcus granulosus jumonji domain containing protein 0.0081 0.1882 0.1882
Echinococcus granulosus peregrin 0.0059 0.1156 0.1156
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0474 0.0474
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0573 0.0442
Schistosoma mansoni jumonji/arid domain-containing protein 0.013 0.3416 0.3416
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0399 0.0585
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0473 0.0473
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.682 0.682
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0474 0.0474
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 0.359 0.359
Onchocerca volvulus Huntingtin homolog 0.0125 0.3248 0.6888
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0293 0.8594 1
Schistosoma mansoni lamin 0.0053 0.0996 0.0996
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0035 0.0399 0.0399
Schistosoma mansoni hypothetical protein 0.0048 0.0836 0.0836
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0474 1
Schistosoma mansoni hypothetical protein 0.0338 1 1
Brugia malayi jmjC domain containing protein 0.0035 0.0399 0.0551

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human PKCdelta by IMAP assay ChEMBL. 19447612
IC50 (binding) = 2300 nM Inhibition of human PKCtheta by IMAP assay ChEMBL. 19447612
IC50 (binding) = 2 uM Inhibition of PKCtheta by fluorescence polarization assay ChEMBL. 18783200

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

2 literature references were collected for this gene.

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