Detailed information for compound 1841900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.412 | Formula: C21H23NO3
  • H donors: 0 H acceptors: 1 LogP: 4.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)OCc1cc2c(n1CCC)cccc2
  • InChi: 1S/C21H23NO3/c1-3-13-22-18(14-17-7-5-6-8-20(17)22)15-25-19-11-9-16(10-12-19)21(23)24-4-2/h5-12,14H,3-4,13,15H2,1-2H3
  • InChiKey: SSFRMLLGCWBNAS-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0074 0.17 0.1714
Mycobacterium ulcerans glutaminase 0.026 0.8055 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0085 0.2079 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.008 0.1908 0.2369
Loa Loa (eye worm) hypothetical protein 0.0157 0.4518 0.5389
Brugia malayi glutathione reductase 0.0036 0.0385 0.0478
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0053 0.0975 0.2941
Onchocerca volvulus Fatty acid synthase homolog 0.0145 0.412 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0678 0.0305
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0049 0.0822 0.2471
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0082 0.1963 0.4034
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.008 0.1908 0.3921
Loa Loa (eye worm) hypothetical protein 0.0135 0.3782 0.4429
Mycobacterium ulcerans polyketide synthase Pks13 0.012 0.3271 0.4061
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0065 0.137 0.1701
Echinococcus granulosus muscleblind protein 0.0157 0.4518 1
Plasmodium vivax thioredoxin reductase, putative 0.0036 0.0385 0.2124
Loa Loa (eye worm) hypothetical protein 0.0157 0.4518 0.5389
Brugia malayi jmjC domain containing protein 0.0062 0.1265 0.1571
Plasmodium vivax glutathione reductase, putative 0.0036 0.0385 0.2124
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0082 0.1963 0.4034
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0026 0.003 0.0037
Brugia malayi AMP-binding enzyme family protein 0.0075 0.1727 0.2144
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0065 0.137 0.4155
Mycobacterium tuberculosis Probable reductase 0.0082 0.1963 0.4034
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0025 0.0018 0.0038
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.008 0.1908 0.581
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0317 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.015 0.4286 0.4058
Brugia malayi glutaminase DH11.1 0.026 0.8055 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.008 0.1908 0.2369
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.008 0.1908 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.008 0.1908 0.2369
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0058 0.1132 0.2327
Mycobacterium ulcerans thioesterase TesA 0.0067 0.1449 0.1799
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0085 0.2079 0.4273
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.1265 0.2099
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0074 0.17 0.8146
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0085 0.2079 0.4273
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0642 0.0586
Plasmodium falciparum glutathione reductase 0.0036 0.0385 0.2124
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0067 0.1449 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0078 0.1824 0.3748
Echinococcus granulosus peptidase Clp S14 family 0.0049 0.0822 0.1023
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0074 0.17 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.1265 0.1148
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0033 0.0289 0.0359
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0036 0.0385 0.0791
Toxoplasma gondii type I fatty acid synthase, putative 0.0057 0.1114 0.529
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0678 0.0305
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0033 0.0267 0.0549
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.008 0.1908 0.3921
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0642 0.0798
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0091 0.2276 0.6942
Brugia malayi jmjC domain containing protein 0.0062 0.1265 0.1571
Loa Loa (eye worm) glutaminase 0.026 0.8055 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0065 0.137 0.1701
Mycobacterium tuberculosis Conserved hypothetical protein 0.0167 0.4866 1
Schistosoma mansoni glutaminase 0.026 0.8055 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0082 0.1963 0.4034
Mycobacterium tuberculosis Probable dehydrogenase 0.0082 0.1963 0.4034
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0075 0.1727 0.175
Schistosoma mansoni jumonji domain containing protein 0.0062 0.1265 0.084
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0082 0.1963 0.5978
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1265 0.084
Mycobacterium tuberculosis Probable thioesterase TesA 0.0067 0.1449 0.2977
Schistosoma mansoni peptidase Clp (S14 family) 0.0074 0.17 0.1426
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0041 0.0545 0.2514
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0317 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0074 0.17 0.3154
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.1012 0.0652
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.1265 0.2099
Mycobacterium ulcerans Type I modular polyketide synthase 0.008 0.1908 0.2369
Echinococcus multilocularis muscleblind protein 1 0.0157 0.4518 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0085 0.2079 0.2581
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0642 0.0586
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0028 0.01 0.0206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0642 0.0586
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0678 0.0305
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0091 0.2276 0.4678
Brugia malayi Probable ClpP-like protease 0.0074 0.17 0.211
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0078 0.1824 0.3748
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0074 0.17 0.8146
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0642 0.0336
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.008 0.1908 0.2369
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0074 0.17 0.5169
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0053 0.096 0.1192
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0153 0.4376 0.5432
Mycobacterium ulcerans polyketide synthase 0.0085 0.2079 0.2581
Trichomonas vaginalis glutaminase, putative 0.026 0.8055 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0085 0.2079 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0085 0.2079 0.4273
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0642 0.0586
Brugia malayi Muscleblind-like protein 0.0157 0.4518 0.5609
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0091 0.2276 0.4678
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1265 0.084
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0052 0.094 0.4441
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.1265 0.2099
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.008 0.1908 0.3921
Mycobacterium ulcerans polyketide synthase 0.008 0.1908 0.2369
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 0.211
Loa Loa (eye worm) glutaminase 2 0.026 0.8055 1
Mycobacterium ulcerans thioesterase 0.0067 0.1449 0.1799
Toxoplasma gondii thioredoxin reductase 0.0036 0.0385 0.173
Echinococcus multilocularis muscleblind protein 0.0157 0.4518 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.012 0.3271 0.6722
Mycobacterium ulcerans hypothetical protein 0.0167 0.4866 0.6041
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0053 0.096 0.1192
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0074 0.17 0.3154
Mycobacterium leprae Polyketide synthase Pks13 0.012 0.3271 1
Onchocerca volvulus 0.014 0.3949 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0085 0.2079 0.2581
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.015 0.4286 0.4058
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0049 0.0822 0.1689
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0697 0.0407
Toxoplasma gondii hypothetical protein 0.0051 0.0902 0.4256
Brugia malayi Thioredoxin reductase 0.0036 0.0385 0.0478
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0046 0.0719 0.1478
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0038 0.0447 0.0555
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0082 0.1963 0.4034
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0053 0.096 0.1973
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.015 0.4286 0.4058
Mycobacterium tuberculosis Probable oxidoreductase 0.0091 0.2276 0.4678
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0038 0.0447 0.0919
Toxoplasma gondii type I fatty acid synthase, putative 0.0085 0.2079 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0678 0.0305
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0053 0.0975 0.121
Loa Loa (eye worm) fatty acid synthase 0.0079 0.1872 0.1938
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0074 0.1692 0.2101
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0075 0.1727 0.3549
Loa Loa (eye worm) acyl carrier protein 0.0037 0.042 0.0046
Plasmodium falciparum thioredoxin reductase 0.0036 0.0385 0.2124
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0038 0.0447 0.0555
Echinococcus multilocularis peptidase Clp (S14 family) 0.0049 0.0822 0.1023
Mycobacterium ulcerans fatty acid synthase Fas 0.0025 0.0018 0.0023
Mycobacterium ulcerans polyketide synthase Pks9 0.0053 0.0975 0.121
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0085 0.2079 0.6337
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0049 0.0822 0.1689
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.012 0.3271 0.6722
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.1265 0.2099
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0074 0.17 0.211
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0066 0.1406 0.289

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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