Detailed information for compound 1818018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.668 | Formula: C32H39N3O7
  • H donors: 2 H acceptors: 2 LogP: 4.07 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC)cc(cc1c1ccc(c(c1)OC)C(=O)C)NC(=O)Nc1cc(OCCCN2CCOCC2)ccc1C
  • InChi: 1S/C32H39N3O7/c1-21-7-9-25(42-14-6-11-35-12-15-41-16-13-35)20-28(21)34-32(37)33-24-18-27(31(40-5)30(19-24)39-4)23-8-10-26(22(2)36)29(17-23)38-3/h7-10,17-20H,6,11-16H2,1-5H3,(H2,33,34,37)
  • InChiKey: XXPYDVUIRQRWJD-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 kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
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
Loa Loa (eye worm) hypothetical protein 0.0093 0.1274 0.1263
Schistosoma mansoni hypothetical protein 0.0031 0.0273 0.0273
Schistosoma mansoni hypothetical protein 0.0067 0.0852 0.0852
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0636 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0144 0.0035
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0299 0.0192
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.021 0.3148 0.3148
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0312 0.0312
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.1497 0.1497
Giardia lamblia PHD finger protein 15 0.0033 0.0299 0.0192
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.021 0.3148 0.2936
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.1274 0.1178
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0636 1 1
Echinococcus granulosus GPCR family 2 0.0031 0.0273 0.0273
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.021 0.3148 0.3148
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0636 1 1
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0636 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0025 0.0172 0.0159
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.2711 0.2702
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.021 0.3148 0.3072
Brugia malayi Pre-SET motif family protein 0.0234 0.353 0.3511
Brugia malayi DNA polymerase family B containing protein 0.021 0.3148 0.3127
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0116 0.1646 0.1636
Brugia malayi jmjC domain containing protein 0.0107 0.1497 0.1471
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0636 1 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.021 0.3148 0.3127
Echinococcus granulosus importin subunit beta 1 0.0028 0.023 0.023
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0093 0.1274 0.1178
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0312 0.0312
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0172 0.0063
Brugia malayi RNA, U transporter 1 0.0081 0.1074 0.1047
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.011 0.0097
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0292 0.0292
Plasmodium falciparum importin beta, putative 0.0028 0.023 0.0122
Echinococcus multilocularis snurportin 1 0.0303 0.4656 0.4656
Echinococcus multilocularis peregrin 0.0033 0.0299 0.0299
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0636 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0312 0.0312
Brugia malayi Importin beta-1 subunit 0.0028 0.023 0.0201
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Loa Loa (eye worm) hypothetical protein 0.0018 0.0059 0.0046
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.016 0.2351 0.5
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0636 1 1
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.021 0.3148 0.3072
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Plasmodium vivax importin-beta 2, putative 0.0028 0.023 0.0122
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0116 0.1646 0.1554
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0273 0.0273
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.023 0.0122
Trichomonas vaginalis set domain proteins, putative 0.0266 0.405 0.3984
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.353 0.3522
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0093 0.1274 0.1178
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.021 0.3148 0.3072
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0636 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0273 0.0273
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.023 0.0122
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0093 0.1274 0.1263
Treponema pallidum fructose-bisphosphate aldolase 0.0328 0.505 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0852 0.0825
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0636 1 1
Entamoeba histolytica hypothetical protein 0.0023 0.0144 0.0035
Trichomonas vaginalis DNA polymerase II, putative 0.021 0.3148 0.3072
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.021 0.3148 0.2936
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0299 0.0192
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0273 0.026
Loa Loa (eye worm) hypothetical protein 0.0033 0.0312 0.03
Toxoplasma gondii DNA polymerase family B protein 0.0093 0.1274 0.1178
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0172 0.0063
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.016 0.2351 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0273 0.0273
Brugia malayi jmjC domain containing protein 0.004 0.041 0.0381
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0273 0.0273
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0116 0.1646 0.1554
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.016 0.2351 0.5
Schistosoma mansoni ran 0.0021 0.011 0.011
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.021 0.3148 0.3072
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0506 0.0506
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.021 0.3148 0.3148
Brugia malayi hypothetical protein 0.0025 0.0172 0.0142
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.021 0.3148 0.3148
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0273 0.0243
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.4656 0.4649
Toxoplasma gondii DNA polymerase 0.0636 1 1
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.021 0.3148 0.3127
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.021 0.3148 0.3072
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.041 0.0398
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.021 0.3148 0.3148
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.011 0.011
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1667 0.1656
Loa Loa (eye worm) hypothetical protein 0.0033 0.0299 0.0287
Echinococcus multilocularis GPCR, family 2 0.0031 0.0273 0.0273
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0093 0.1274 0.1178
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0018 0.0059 0.0046
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0636 1 1
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.021 0.3148 0.3072
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0028 0.023 0.0218
Brugia malayi Pre-SET motif family protein 0.0033 0.0312 0.0283
Schistosoma mansoni hypothetical protein 0.0031 0.0273 0.0273
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.021 0.3148 0.3072
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Brugia malayi MH2 domain containing protein 0.0118 0.1667 0.1641
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0013 0.0013
Echinococcus multilocularis importin subunit beta 1 0.0028 0.023 0.023
Plasmodium vivax DNA polymerase alpha, putative 0.021 0.3148 0.3072
Loa Loa (eye worm) hypothetical protein 0.0031 0.0273 0.026
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0506 0.0506
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.021 0.3148 0.3072
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0172 0.0063
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.021 0.3148 0.3148
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.021 0.3148 0.3072
Schistosoma mansoni hypothetical protein 0.0357 0.552 0.552
Plasmodium falciparum phd finger protein, putative 0.0033 0.0299 0.0192
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.041 0.041
Schistosoma mansoni ran 0.0021 0.011 0.011
Onchocerca volvulus 0.0266 0.405 0.3866
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.021 0.3148 0.3148
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.011 0.008
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0172 0.0063
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Schistosoma mansoni hypothetical protein 0.0031 0.0273 0.0273
Echinococcus granulosus peregrin 0.0033 0.0299 0.0299
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0519 0.8127 0.8106
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.021 0.3148 0.3072
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0299 0.0287
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0636 1 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0144 0.0035
Plasmodium falciparum DNA polymerase zeta catalytic subunit, putative 0.0093 0.1274 0.1178
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.2711 0.2689
Leishmania major hypothetical protein, conserved 0.0025 0.0172 0.0063
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0116 0.1646 0.1636
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0636 1 1
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.2518 0.2287
Toxoplasma gondii DNA polymerase family B protein 0.021 0.3148 0.3072
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.021 0.3148 0.3072
Leishmania major importin beta-1 subunit, putative 0.0023 0.0144 0.0035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0172 0.0063
Schistosoma mansoni hypothetical protein 0.0033 0.0299 0.0299
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.021 0.3148 0.3072
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0172 0.0063
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.041 0.041
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0273 0.0273
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0312 0.0205
Loa Loa (eye worm) hypothetical protein 0.0067 0.0852 0.0841
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.041 0.041
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.021 0.3148 0.3148
Echinococcus multilocularis roundabout 2 0.0018 0.0059 0.0059
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0144 0.0035
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0093 0.1274 0.1178
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0299 0.0299
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.1352 0.1341
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0172 0.0063
Onchocerca volvulus DNA polymerase homolog 0.021 0.3148 0.2936
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0273 0.0243
Loa Loa (eye worm) hypothetical protein 0.0116 0.1646 0.1636
Echinococcus granulosus snurportin 1 0.0303 0.4656 0.4656
Plasmodium vivax SET domain protein, putative 0.0033 0.0312 0.0205
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.023 0.0122
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0299 0.0192
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0144 0.0035
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0093 0.1274 0.1178
Loa Loa (eye worm) hypothetical protein 0.0056 0.0675 0.0663
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0636 1 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0013 0.0013
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.041 0.041
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.1352 0.1326
Loa Loa (eye worm) hypothetical protein 0.0093 0.1274 0.1263
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.086 0.0848
Brugia malayi Bromodomain containing protein 0.0033 0.0299 0.027
Echinococcus multilocularis geminin 0.0357 0.552 0.552
Echinococcus granulosus roundabout 2 0.0018 0.0059 0.0059
Schistosoma mansoni importin beta-1 0.0028 0.023 0.023
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1667 0.1656
Schistosoma mansoni jumonji domain containing protein 0.0085 0.1143 0.1143
Loa Loa (eye worm) hypothetical protein 0.0098 0.1352 0.1341
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.1352 0.1326
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.021 0.3148 0.3148
Giardia lamblia Fructose-bisphosphate aldolase 0.0328 0.505 0.4995
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.1497 0.1497
Brugia malayi PHD-finger family protein 0.0033 0.0299 0.027
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0299 0.0299
Giardia lamblia DNA polymerase alpha subunit A 0.0093 0.1274 0.1178
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0328 0.505 0.4995
Loa Loa (eye worm) hypothetical protein 0.021 0.3148 0.3139
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0299 0.0299
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.021 0.3148 0.3072
Echinococcus granulosus geminin 0.0357 0.552 0.552
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0312 0.0312
Onchocerca volvulus 0.0033 0.0312 0.0013
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.021 0.3148 0.3072
Schistosoma mansoni hypothetical protein 0.0357 0.552 0.552
Schistosoma mansoni hypothetical protein 0.0303 0.4656 0.4656
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.021 0.3148 0.3072
Onchocerca volvulus 0.0167 0.2455 0.2222

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33.3 nM Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay ChEMBL. 24315192

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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