Detailed information for compound 424949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.348 | Formula: C20H29IO
  • H donors: 0 H acceptors: 1 LogP: 6 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C2[C@@H]3[C@@]2([C@H]([C@]21CC[C@@H]1[C@]([C@H]2C3)(C)CCCC1(C)C)I)C
  • InChi: 1S/C20H29IO/c1-17(2)7-5-8-18(3)12(17)6-9-20-13(18)10-11-14(15(20)22)19(11,4)16(20)21/h11-14,16H,5-10H2,1-4H3/t11-,12+,13-,14?,16-,18+,19+,20-/m1/s1
  • InChiKey: CCHKZAQBAZDQQK-NLBKGCTLSA-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
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0039 0.1696
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0064 0.2772
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0007 0.0304
Plasmodium falciparum cysteine--tRNA ligase 0.008 0.0098 0.4249
Onchocerca volvulus 0.0238 0.039 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0108 0.0151 0.0133
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0172 0.0269 0.535
Loa Loa (eye worm) hypothetical protein 0.0031 0.0009 0.0281
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0746 0.1324 0.1316
Mycobacterium ulcerans glycosyltransferase 0.0036 0.0019 0.001
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0031 0.0009 0.0408
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.008 0.0098 0.4249
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.008 0.0098 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.0174 0.0155
Echinococcus granulosus serotonin transporter 0.0152 0.0231 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.0174 0.0155
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0031 0.0009 0.0409
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0064 0.0055
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0152 0.0231 0.687
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0031 0.0009 0.0961
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0108 0.0151 0.0132
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0031 0.0009 0.0961
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0031 0.0009 0.0408
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0152 0.0232 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0031 0.0009 0.0408
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.008 0.0098 0.2524
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0126 0.0184 0.0165
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.008 0.0098 0.4249
Loa Loa (eye worm) solute carrier family 6 member 4 0.0152 0.0231 0.687
Schistosoma mansoni cysteinyl-tRNA synthetase 0.008 0.0098 0.4074
Echinococcus multilocularis thymidylate synthase 0.0108 0.0151 0.6508
Schistosoma mansoni dihydrofolate reductase 0.0044 0.0033 0.1151
Echinococcus granulosus cysteinyl tRNA synthetase 0.008 0.0098 0.4254
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.008 0.0098 0.4249
Mycobacterium tuberculosis Hypothetical protein 0.0051 0.0046 0.0027
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0039 0.1696
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0152 0.0232 1
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0031 0.0009 0.0408
Brugia malayi hypothetical protein 0.0051 0.0046 0.1377
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0152 0.0232 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0039 0.1698
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0005 0.0217
Loa Loa (eye worm) hypothetical protein 0.0152 0.0231 0.687
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0064 0.2772
Trypanosoma brucei trypanothione reductase 0.0048 0.0039 0.1696
Chlamydia trachomatis cysteine--tRNA ligase 0.008 0.0098 0.1487
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0152 0.0232 1
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0172 0.0269 0.4538
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.0151 0.0133
Loa Loa (eye worm) hypothetical protein 0.008 0.0098 0.2922
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.0151 0.0133
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0108 0.0151 0.0132
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0031 0.0009 0.0108
Echinococcus multilocularis serotonin transporter 0.0152 0.0231 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0007 0.0305
Onchocerca volvulus 0.0031 0.0009 0.0063
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0039 0.1167
Onchocerca volvulus 0.008 0.0098 0.2386
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0064 0.2545
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0152 0.0232 1
Loa Loa (eye worm) dihydrofolate reductase 0.0044 0.0033 0.0976
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0031 0.0009 0.0408
Echinococcus granulosus thymidylate synthase 0.0108 0.0151 0.6508
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0007 0.0305
Loa Loa (eye worm) glutathione reductase 0.0048 0.0039 0.1167
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0031 0.0009 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0046 0.1189
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0039 0.1698
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0044 0.0033 0.0014
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0007 0.0305
Brugia malayi Pre-SET motif family protein 0.0209 0.0337 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0044 0.0033 0.0023
Brugia malayi Thioredoxin reductase 0.0048 0.0039 0.1167
Treponema pallidum sodium- and chloride- dependent transporter 0.0152 0.0231 0.3543
Plasmodium vivax cysteine--tRNA ligase, putative 0.008 0.0098 0.4249
Mycobacterium ulcerans thymidylate synthase 0.0108 0.0151 0.0141
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0172 0.0269 0.1389
Loa Loa (eye worm) hypothetical protein 0.0152 0.0231 0.687
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0064 0.2545
Loa Loa (eye worm) hypothetical protein 0.0152 0.0231 0.687
Brugia malayi Pre-SET motif family protein 0.003 0.0007 0.0209
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0746 0.1324 0.1308
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0126 0.0184 0.0165
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.0174 0.0155
Plasmodium vivax glutathione reductase, putative 0.0048 0.0039 0.1696
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.0151 0.0133
Plasmodium falciparum thioredoxin reductase 0.0048 0.0039 0.1696
Onchocerca volvulus 0.0108 0.0151 0.3748
Loa Loa (eye worm) hypothetical protein 0.003 0.0007 0.0209
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0746 0.1324 0.1308
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0746 0.1324 1
Giardia lamblia Cysteinyl-tRNA synthetase 0.008 0.0098 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0284 0.0473 1
Plasmodium falciparum glutathione reductase 0.0048 0.0039 0.1696
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0172 0.0269 0.0259
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0031 0.0009 0.0408
Echinococcus multilocularis dihydrofolate reductase 0.0044 0.0033 0.1421
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0064 0.2769
Schistosoma mansoni cysteinyl-tRNA synthetase 0.008 0.0098 0.4074
Leishmania major trypanothione reductase 0.0048 0.0039 0.1696
Brugia malayi dihydrofolate reductase family protein 0.0044 0.0033 0.0976
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.0174 0.0155
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0108 0.0151 0.6399
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0031 0.0009 0.0281
Echinococcus multilocularis cysteinyl tRNA synthetase 0.008 0.0098 0.4254
Leishmania major cysteinyl-tRNA synthetase, putative 0.008 0.0098 0.4249
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0051 0.0046 0.2002
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0064 0.2769
Plasmodium falciparum cysteine--tRNA ligase 0.008 0.0098 0.4249
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.5466 1 1
Brugia malayi Dihydrofolate reductase 0.0044 0.0033 0.0976
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0152 0.0232 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0064 0.0045
Brugia malayi cysteinyl tRNA synthetase protein 1 0.008 0.0098 0.2922
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.0151 0.0133
Loa Loa (eye worm) norepinephrine transporter 0.0152 0.0231 0.687
Plasmodium vivax SET domain protein, putative 0.003 0.0007 0.0304
Toxoplasma gondii thioredoxin reductase 0.0048 0.0039 0.1696
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0284 0.0473 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.0151 0.0133
Mycobacterium tuberculosis Probable reductase 0.0108 0.0151 0.0133
Echinococcus granulosus leucyl tRNA synthetase 0.008 0.0098 0.4254
Loa Loa (eye worm) serotonin transporter b 0.0152 0.0231 0.687
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.008 0.0098 0.4249
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.008 0.0098 0.2922
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.5466 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0064 0.0055
Loa Loa (eye worm) thymidylate synthase 0.0108 0.0151 0.4471
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0044 0.0033 0.0014
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0039 0.002
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0152 0.0231 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0152 0.0231 1
Trichomonas vaginalis set domain proteins, putative 0.0238 0.039 1
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0031 0.0009 0.0409
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0031 0.0009 0.0408
Onchocerca volvulus 0.0152 0.0231 0.5858
Brugia malayi glutathione reductase 0.0048 0.0039 0.1167
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0031 0.0009 0.0108
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0064 0.0055
Echinococcus granulosus dihydrofolate reductase 0.0044 0.0033 0.1421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.0337 1
Brugia malayi thymidylate synthase 0.0108 0.0151 0.4471
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.008 0.0098 0.0089

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 37.4 % Vasorelaxant activity against KCl-induced contraction in Wistar rat aorta at 10 ug/ml ChEMBL. 17547457
IC50 (ADMET) = 150.4 uM Cytotoxicity against human HeLa cells by MTT method ChEMBL. 17547457
IC50 (ADMET) = 150.4 uM Cytotoxicity against human HeLa cells by MTT method ChEMBL. 17547457

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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