Detailed information for compound 1658212

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.019 | Formula: C27H35ClO
  • H donors: 0 H acceptors: 0 LogP: 9.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCC[C@@H]([C@@H]1CC[C@H](c2c1cc(C)cc2OCc1ccc(cc1)Cl)C)C)C
  • InChi: 1S/C27H35ClO/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)29-17-22-10-12-23(28)13-11-22/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1
  • InChiKey: JVACMWAIGDRMPN-IMSXRSKXSA-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
Schistosoma mansoni hypothetical protein 0.0031 0.1182 0.1736
Loa Loa (eye worm) G protein alpha subunit 3 0.0004 0.0075 0.0075
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0004 0.0075 0.0075
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0004 0.0075 0.0109
Schistosoma mansoni hypothetical protein 0.0067 0.2649 0.3892
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0181 0.7268 1
Toxoplasma gondii isocitrate dehydrogenase 0.0169 0.6804 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.3913 0.3913
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0021 0.0754 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.3584 0.4931
Loa Loa (eye worm) hypothetical protein 0.0004 0.0075 0.0075
Onchocerca volvulus 0.001 0.0343 1
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0004 0.0075 0.0075
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0004 0.0075 0.0103
Toxoplasma gondii hypothetical protein 0.0007 0.0211 0.0116
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0004 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Schistosoma mansoni hypothetical protein 0.0165 0.6643 0.9763
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0169 0.6804 0.9362
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0021 0.0754 0.1107
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0004 0.0075 0.0109
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0004 0.0075 0.0109
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.3584 0.3584
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0004 0.0075 0.0109
Loa Loa (eye worm) ion channel NompC 0.0012 0.042 0.042
Brugia malayi G-protein alpha subunit 0.0004 0.0075 0.0075
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0004 0.0075 0.0109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3584 0.5267
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0169 0.6804 1
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0004 0.0075 0.0109
Schistosoma mansoni hypothetical protein 0.0005 0.0134 0.0195
Schistosoma mansoni hypothetical protein 0.0031 0.1182 0.1736
Schistosoma mansoni GTP-binding protein alpha subunit 0.0004 0.0075 0.0109
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1182 0.1182
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0004 0.0075 0.0075
Giardia lamblia Protein 21.1 0.001 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.2649 0.2649
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0004 0.0075 0.0103
Loa Loa (eye worm) hypothetical protein 0.0004 0.0075 0.0075
Brugia malayi Coelomocyte uptake defective protein 5 0.0064 0.2505 0.2505
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0004 0.0075 0.0075
Brugia malayi Probable isocitrate dehydrogenase 0.0021 0.0754 0.0754
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0169 0.6804 0.9362
Loa Loa (eye worm) hypothetical protein 0.0004 0.0075 0.0075
Schistosoma mansoni mucolipin 0.0064 0.2505 0.3682
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0021 0.0754 0.1037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.3913 0.3913
Brugia malayi hypothetical protein 0.0004 0.0075 0.0075
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.3584 0.4931
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0004 0.0075 0.0103
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0021 0.0754 0.0754
Schistosoma mansoni polycystin 1-related 0.0005 0.0134 0.0195
Onchocerca volvulus 0.001 0.0343 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1182 0.1626
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0004 0.0075 0.0103
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0004 0.0075 0.0075
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0021 0.0754 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.1182 0.1736
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0004 0.0075 0.0075
Echinococcus granulosus polycystin 2 0.0005 0.0134 0.0184
Schistosoma mansoni isocitrate dehydrogenase 0.0021 0.0754 0.1107
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0169 0.6804 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0021 0.0754 0.0754
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0021 0.0754 0.1037
Echinococcus multilocularis polycystic kidney disease protein 2 0.0005 0.0134 0.0184
Schistosoma mansoni hypothetical protein 0.0031 0.1182 0.1736
Loa Loa (eye worm) mucolipin 1 0.0064 0.2505 0.2505
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0169 0.6804 1
Toxoplasma gondii isocitrate dehydrogenase 0.0169 0.6804 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.3584 0.3584
Echinococcus granulosus geminin 0.0165 0.6643 0.914
Entamoeba histolytica tartrate dehydrogenase, putative 0.0021 0.0754 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3584 0.5267
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0021 0.0754 0.1037
Brugia malayi isocitrate dehydrogenase 0.0169 0.6804 0.6804
Schistosoma mansoni GTP-binding protein alpha subunit 0.0004 0.0075 0.0109
Echinococcus multilocularis mucolipin 3 0.0064 0.2505 0.3447
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0004 0.0075 0.0103
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0004 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0021 0.0754 0.1037
Echinococcus granulosus mucolipin 3 0.0064 0.2505 0.3447
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0021 0.0754 0.0754
Echinococcus granulosus Polycystic kidney disease protein 0.0005 0.0134 0.0184
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0021 0.0754 0.0754
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0004 0.0075 0.0109
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0004 0.0075 0.0103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.3584 0.4931
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0004 0.0075 0.0103
Brugia malayi ion channel NompC 0.0012 0.042 0.042
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0169 0.6804 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0004 0.0075 0.0109
Echinococcus multilocularis GPCR, family 2 0.0031 0.1182 0.1626
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0169 0.6804 1
Onchocerca volvulus 0.001 0.0343 1
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0004 0.0075 0.0103
Loa Loa (eye worm) hypothetical protein 0.0021 0.0754 0.0754
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0169 0.6804 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0004 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0004 0.0075 0.0109
Echinococcus multilocularis geminin 0.0165 0.6643 0.914
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0169 0.6804 0.9362
Leishmania major isocitrate dehydrogenase, putative 0.0021 0.0754 0.093
Schistosoma mansoni unc-13 (munc13) 0.0021 0.0754 0.1107
Echinococcus multilocularis isocitrate dehydrogenase 0.0169 0.6804 0.9362
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0004 0.0075 0.0109
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0004 0.0075 0.0075
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0021 0.0754 1
Echinococcus granulosus GPCR family 2 0.0031 0.1182 0.1626
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0004 0.0075 0.0075
Loa Loa (eye worm) isocitrate dehydrogenase 0.0169 0.6804 0.6804
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0169 0.6804 1
Schistosoma mansoni hypothetical protein 0.0165 0.6643 0.9763
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0169 0.6804 0.9362
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0181 0.7268 1
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0004 0.0075 0.0103
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0004 0.0075 0.0075
Echinococcus granulosus polycystic kidney disease protein 2 0.0005 0.0134 0.0184
Loa Loa (eye worm) hypothetical protein 0.0067 0.2649 0.2649
Loa Loa (eye worm) hypothetical protein 0.001 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0031 0.1182 0.1182
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0169 0.6804 1
Schistosoma mansoni mucolipin 0.0058 0.2289 0.3363
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0004 0.0075 0.0075
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0169 0.6804 0.9362
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.3584 0.4931
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1182 0.1182
Schistosoma mansoni hypothetical protein 0.0005 0.0134 0.0195
Brugia malayi Probable isocitrate dehydrogenase 0.0021 0.0754 0.0754
Echinococcus granulosus expressed protein 0.0004 0.0075 0.0103
Loa Loa (eye worm) hypothetical protein 0.0004 0.0075 0.0075
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0169 0.6804 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3584 0.5267
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1182 0.1182
Brugia malayi Isocitrate dehydrogenase 0.0169 0.6804 0.6804
Echinococcus multilocularis Polycystic kidney disease protein 0.0005 0.0134 0.0184
Loa Loa (eye worm) hypothetical protein 0.0248 1 1
Echinococcus multilocularis expressed protein 0.0004 0.0075 0.0103
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0004 0.0075 0.0109
Brugia malayi ion channel NompC 0.0011 0.0349 0.0349
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0021 0.0754 1
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0004 0.0075 0.0075
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0004 0.0075 0.0103
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1182 0.1626

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 200 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by MABA method ChEMBL. 22626551

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

No literature references available for this target.

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