Detailed information for compound 1912961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.422 | Formula: C22H23NO4
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)N/C(=C/1\C(=O)CC(CC1=O)c1ccccc1)/C)OC
  • InChi: 1S/C22H23NO4/c1-14(23-18-13-17(26-2)9-10-21(18)27-3)22-19(24)11-16(12-20(22)25)15-7-5-4-6-8-15/h4-10,13,16,23H,11-12H2,1-3H3/b22-14-
  • InChiKey: LVQUQOPINHYDHT-HMAPJEAMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei PAB1-binding protein , putative 0.0086 0.1116 0.1196
Plasmodium vivax ataxin-2 like protein, putative 0.0086 0.1116 1
Echinococcus multilocularis tar DNA binding protein 0.0144 0.2068 0.3733
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0321 0.4963 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0321 0.4963 1
Schistosoma mansoni tar DNA-binding protein 0.0144 0.2068 0.1786
Loa Loa (eye worm) hypothetical protein 0.0095 0.1269 0.1144
Schistosoma mansoni glutaminase 0.0628 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0086 0.1116 1
Echinococcus granulosus tar DNA binding protein 0.0144 0.2068 0.3733
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0032 0.0241 0.034
Schistosoma mansoni tar DNA-binding protein 0.0144 0.2068 0.1786
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0321 0.4963 1
Trypanosoma brucei polo-like protein kinase 0.0321 0.4963 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0053 0.0579 0.0445
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0045 0.046 0.046
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0451 0.7088 0.7088
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0037 0.0315 0.142
Loa Loa (eye worm) latrophilin receptor protein 2 0.0054 0.0592 0.0458
Trypanosoma cruzi PAB1-binding protein , putative 0.0086 0.1116 0.1196
Trypanosoma cruzi PAB1-binding protein , putative 0.0086 0.1116 0.1196
Plasmodium falciparum ataxin-2 like protein, putative 0.0086 0.1116 1
Onchocerca volvulus 0.0098 0.1325 0.17
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.006 0.0698 0.0984
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0084 0.1097 0.1548
Toxoplasma gondii isocitrate dehydrogenase 0.0054 0.0593 0.4399
Mycobacterium tuberculosis Probable thioesterase TesA 0.0047 0.0486 0.0686
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0054 0.0593 0.054
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0054 0.0593 0.0837
Brugia malayi Calcitonin receptor-like protein seb-1 0.0169 0.2485 0.2485
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0054 0.0593 0.054
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0054 0.0593 0.054
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0216 0.3254 0.4591
Mycobacterium ulcerans Type I modular polyketide synthase 0.0056 0.064 0.064
Schistosoma mansoni tar DNA-binding protein 0.0144 0.2068 0.1786
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0055 0.0612 0.0863
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.006 0.0698 0.0698
Schistosoma mansoni tar DNA-binding protein 0.0144 0.2068 0.1786
Loa Loa (eye worm) glutaminase 2 0.0628 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0169 0.2485 0.2485
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0056 0.064 0.064
Toxoplasma gondii LsmAD domain-containing protein 0.0086 0.1116 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0054 0.0592 0.0537
Leishmania major hypothetical protein, conserved 0.0086 0.1116 0.1196
Mycobacterium ulcerans Type I modular polyketide synthase 0.0056 0.064 0.064
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0212 0.3182 0.5937
Onchocerca volvulus Serine\/threonine kinase homolog 0.0321 0.4963 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.2485 0.2378
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0056 0.064 0.1952
Trichomonas vaginalis glutaminase, putative 0.0628 1 1
Schistosoma mansoni tar DNA-binding protein 0.0144 0.2068 0.1786
Loa Loa (eye worm) glutaminase 0.0628 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0321 0.4963 0.5
Mycobacterium ulcerans glutaminase 0.0628 1 1
Brugia malayi hypothetical protein 0.0086 0.1116 0.1116
Echinococcus multilocularis isocitrate dehydrogenase 0.0054 0.0593 0.054
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0045 0.046 0.1396
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0054 0.0593 0.054
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0054 0.0592 0.0537
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Schistosoma mansoni serine/threonine protein kinase 0.0321 0.4963 0.4784
Brugia malayi TAR-binding protein 0.0144 0.2068 0.2068
Trypanosoma cruzi polo-like protein kinase, putative 0.0321 0.4963 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0056 0.064 0.0903
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0053 0.0579 0.0818
Loa Loa (eye worm) isocitrate dehydrogenase 0.0054 0.0593 0.0459
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0321 0.4963 0.4891
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0056 0.064 0.0903
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0046 0.0472 0.0666
Brugia malayi RNA recognition motif domain containing protein 0.0144 0.2068 0.2068
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.006 0.0698 0.2129
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0041 0.038 0.0536
Brugia malayi serine/threonine-protein kinase plk-2 0.0321 0.4963 0.4963
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0216 0.3254 1
Giardia lamblia Kinase, PLK 0.0321 0.4963 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.0592 0.0257
Schistosoma mansoni hypothetical protein 0.0054 0.0592 0.0257
Mycobacterium ulcerans thioesterase TesA 0.0047 0.0486 0.0486
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Echinococcus granulosus GPCR family 2 0.0054 0.0592 0.0537
Loa Loa (eye worm) hypothetical protein 0.0032 0.0234 0.0094
Schistosoma mansoni kinase 0.0163 0.2383 0.2111
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0054 0.0592 0.0592
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0054 0.0593 0.0259
Mycobacterium ulcerans polyketide synthase 0.0056 0.064 0.064
Loa Loa (eye worm) hypothetical protein 0.0116 0.1609 0.1489
Trypanosoma brucei beta lactamase 0.0216 0.3254 0.609
Mycobacterium ulcerans fatty acid synthase Fas 0.0018 0.0006 0.0006
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.006 0.0698 0.0984
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0054 0.0592 0.0537
Mycobacterium ulcerans Type I modular polyketide synthase 0.0056 0.064 0.064
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0047 0.0486 0.1478
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Brugia malayi hypothetical protein 0.0055 0.062 0.062
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0144 0.2068 0.1955
Loa Loa (eye worm) hypothetical protein 0.0212 0.3182 0.3085
Brugia malayi Isocitrate dehydrogenase 0.0054 0.0593 0.0593
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0055 0.0612 0.0863
Brugia malayi AMP-binding enzyme family protein 0.0053 0.0579 0.0579
Echinococcus multilocularis GPCR, family 2 0.0054 0.0592 0.0537
Mycobacterium tuberculosis Polyketide synthase Pks12 0.006 0.0698 0.0984
Loa Loa (eye worm) fatty acid synthase 0.0056 0.0628 0.0494
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0056 0.064 0.0903
Loa Loa (eye worm) hypothetical protein 0.0086 0.1116 0.0989
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0023 0.009 0.0126
Schistosoma mansoni hypothetical protein 0.0054 0.0592 0.0257
Mycobacterium leprae Probable polyketide synthase Pks1 0.006 0.0698 0.2129
Onchocerca volvulus Fatty acid synthase homolog 0.0102 0.1382 0.1831
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0056 0.064 0.1952
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0169 0.2485 0.2378
Mycobacterium leprae Polyketide synthase Pks13 0.0084 0.1097 0.3359
Mycobacterium ulcerans thioesterase 0.0047 0.0486 0.0486
Toxoplasma gondii type I fatty acid synthase, putative 0.004 0.0374 0.2045
Schistosoma mansoni hypothetical protein 0.0054 0.0592 0.0257
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0037 0.0327 0.0988
Mycobacterium ulcerans polyketide synthase 0.006 0.0698 0.0698
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0107 0.1468 0.1468
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0018 0.0006 0.0009
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0084 0.1097 0.1548
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0045 0.046 0.046
Trichomonas vaginalis CAMK family protein kinase 0.0321 0.4963 0.3447
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0054 0.0592 0.0537
Brugia malayi RNA binding protein 0.0144 0.2068 0.2068
Brugia malayi isocitrate dehydrogenase 0.0054 0.0593 0.0593
Mycobacterium ulcerans lipoprotein LpqF 0.0216 0.3254 0.3254
Toxoplasma gondii isocitrate dehydrogenase 0.0054 0.0593 0.4399
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0321 0.4963 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0451 0.7088 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0054 0.0593 0.054
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0019 0.0034 0.0047
Schistosoma mansoni hypothetical protein 0.0116 0.1609 0.131
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.006 0.0698 0.0698
Brugia malayi N-terminal motif family protein 0.0212 0.3182 0.3182
Brugia malayi Latrophilin receptor protein 2 0.0054 0.0592 0.0592
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0037 0.0327 0.0327
Loa Loa (eye worm) RNA binding protein 0.0144 0.2068 0.1955
Brugia malayi latrophilin 2 splice variant baaae 0.0116 0.1609 0.1609
Mycobacterium ulcerans polyketide synthase Pks13 0.0084 0.1097 0.1097
Toxoplasma gondii type I fatty acid synthase, putative 0.006 0.0698 0.5516
Loa Loa (eye worm) TAR-binding protein 0.0144 0.2068 0.1955
Mycobacterium ulcerans polyketide synthase Pks9 0.0037 0.0327 0.0327
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.006 0.0698 0.2129
Loa Loa (eye worm) hypothetical protein 0.0054 0.0592 0.0458
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0056 0.064 0.064

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 6 uM Antiproliferative activity against human CEM cells after 48 to 96 hrs by coulter counter analysis ChEMBL. 24773591
IC50 (functional) = 36 uM Antiproliferative activity against mouse L1210 cells after 48 to 96 hrs by coulter counter analysis ChEMBL. 24773591
IC50 (functional) = 46 uM Antiproliferative activity against human HeLa cells after 4 days by coulter counter analysis ChEMBL. 24773591

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24773591

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

No literature references available for this target.

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