Detailed information for compound 223771

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.811 | Formula: C36H44N2O3S
  • H donors: 2 H acceptors: 3 LogP: 6.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CC[C@]2(C(=C1)C[C@H](C1C2CC[C@]2(C1CC[C@@H]2C(=O)C)C)Sc1ccc(cc1)NC(=O)N[C@@H](c1ccccc1)C)C
  • InChi: 1S/C36H44N2O3S/c1-22(24-8-6-5-7-9-24)37-34(41)38-26-10-12-28(13-11-26)42-32-21-25-20-27(40)16-18-35(25,3)31-17-19-36(4)29(23(2)39)14-15-30(36)33(31)32/h5-13,20,22,29-33H,14-19,21H2,1-4H3,(H2,37,38,41)/t22-,29-,30?,31?,32-,33?,35+,36-/m1/s1
  • InChiKey: SQGHNPZGRAMUJI-ZYBYEZNESA-N  

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 DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.001 0.0011
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0071 0.0113
Brugia malayi Phosphoglycerate kinase 0.0084 0.0778 0.0816
Echinococcus granulosus FTZ F1 alpha 0.006 0.0422 0.0705
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0432 0.5857 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.0422 0.0765
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0106 0.0179
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0106 0.0272
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.1614 0.4125
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.04 0.5396 1
Brugia malayi hypothetical protein 0.0438 0.595 0.6237
Entamoeba histolytica phosphoglycerate kinase, putative 0.0084 0.0778 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.006 0.0422 0.0433
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.006 0.0422 0.0705
Schistosoma mansoni phosphoglycerate kinase 0.0084 0.0778 0.1314
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.0474 0.1213
Brugia malayi Nuclear hormone receptor family member nhr-1 0.006 0.0422 0.0443
Schistosoma mansoni thyroid hormone receptor 0.006 0.0422 0.0705
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Schistosoma mansoni DNA polymerase eta 0.0063 0.0474 0.0794
Giardia lamblia Phosphoglycerate kinase 0.0084 0.0778 1
Leishmania major phosphoglycerate kinase B, cytosolic 0.0084 0.0778 0.1989
Plasmodium falciparum phosphoglycerate kinase 0.0084 0.0778 0.5
Leishmania major DNA polymerase eta, putative 0.0037 0.009 0.023
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0106 0.0165
Echinococcus multilocularis FTZ F1 alpha 0.006 0.0422 0.0765
Loa Loa (eye worm) steroid hormone receptor 0.006 0.0422 0.0433
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0084 0.0778 0.5
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0084 0.0778 1
Brugia malayi Nuclear hormone receptor-like 1 0.006 0.0422 0.0443
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0162 0.0415
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.006 0.0422 0.0705
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.0474 0.0497
Echinococcus granulosus nuclear receptor 2DBD gamma 0.006 0.0422 0.0705
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0106 0.0165
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi Nuclear hormone receptor family member nhr-25 0.006 0.0422 0.0443
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0106 0.0165
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0162 0.0415
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.006 0.0422 0.0705
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.006 0.0422 0.0443
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.009 0.0266
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.006 0.0422 0.0765
Brugia malayi Nuclear hormone receptor family member nhr-14 0.006 0.0422 0.0443
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.006 0.0422 0.0705
Leishmania major DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Schistosoma mansoni glutaminase 0.027 0.3499 0.5967
Mycobacterium ulcerans glutaminase 0.027 0.3499 1
Echinococcus granulosus ecdysone induced protein 78C 0.006 0.0422 0.0705
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0071 0.0182
Toxoplasma gondii hypothetical protein 0.0048 0.0253 0.2566
Schistosoma mansoni phosphoglycerate kinase 0.0084 0.0778 0.1314
Echinococcus multilocularis dna polymerase eta 0.0063 0.0474 0.0862
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.001 0.0011
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0106 0.0272
Mycobacterium ulcerans phosphoglycerate kinase 0.0084 0.0778 0.1981
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.006 0.0422 0.0433
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0106 0.0179
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0106 0.0103
Brugia malayi nuclear hormone receptor 0.0684 0.9538 1
Leishmania major phosphoglycerate kinase C, glycosomal 0.0084 0.0778 0.1989
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.1903 0.3237
Onchocerca volvulus 0.0438 0.595 0.5771
Trypanosoma brucei phosphoglycerate kinase 0.0084 0.0778 0.1989
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0071 0.0182
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.006 0.0422 0.0705
Schistosoma mansoni retinoic acid receptor RXR 0.0432 0.5857 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0084 0.0778 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.0474 0.1213
Schistosoma mansoni coup transcription factor 0.006 0.0422 0.0705
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 0.3913 1
Schistosoma mansoni lozenge 0.0055 0.0352 0.0584
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.1903 0.3515
Schistosoma mansoni retinoid-x-receptor (RXR) 0.006 0.0422 0.0705
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Brugia malayi Nuclear hormone receptor family member nhr-19 0.006 0.0422 0.0443
Treponema pallidum phosphoglycerate kinase 0.0084 0.0778 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.006 0.0422 0.0705
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0084 0.0778 0.1989
Mycobacterium ulcerans hypothetical protein 0.0157 0.1848 0.5132
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.1903 0.1995
Trypanosoma brucei unspecified product 0.0038 0.0106 0.0272
Leishmania major DNA polymerase eta, putative 0.0063 0.0474 0.1213
Loa Loa (eye worm) hypothetical protein 0.0063 0.0474 0.0487
Schistosoma mansoni RAR-like nuclear receptor 0.006 0.0422 0.0705
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0297 0.0758
Echinococcus multilocularis Protein lozenge 0.0055 0.0352 0.0634
Loa Loa (eye worm) runx1 0.0055 0.0352 0.0358
Echinococcus multilocularis thyroid hormone receptor alpha 0.006 0.0422 0.0765
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi photoreceptor-specific nuclear receptor 0.006 0.0422 0.0443
Echinococcus granulosus phosphoglycerate kinase 1 0.0084 0.0778 0.1314
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.009 0.023
Brugia malayi Nuclear hormone receptor family member nhr-41 0.006 0.0422 0.0443
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.006 0.0422 0.0765
Schistosoma mansoni alpha glucosidase 0.0036 0.0071 0.0104
Trypanosoma brucei glucosidase, putative 0.0036 0.0071 0.0182
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.1848 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.006 0.0422 0.0705
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.006 0.0422 0.0433
Loa Loa (eye worm) glutaminase 2 0.027 0.3499 0.3662
Loa Loa (eye worm) hypothetical protein 0.0084 0.0778 0.0806
Echinococcus multilocularis ecdysone induced protein 78C 0.006 0.0422 0.0765
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0684 0.9538 1
Brugia malayi steroid hormone receptor 0.006 0.0422 0.0443
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0162 0.0415
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.006 0.0422 0.0443
Brugia malayi Nuclear hormone receptor family member nhr-31 0.006 0.0422 0.0443
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0084 0.0778 0.2063
Brugia malayi hypothetical protein 0.0032 0.001 0.0011
Brugia malayi ecdysteroid receptor 0.006 0.0422 0.0443
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Loa Loa (eye worm) glutaminase 0.027 0.3499 0.3662
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Brugia malayi nuclear receptor NHR-88 0.006 0.0422 0.0443
Echinococcus granulosus dna polymerase kappa 0.0038 0.0106 0.0165
Schistosoma mansoni alpha-glucosidase 0.0139 0.1575 0.2677
Brugia malayi Steroid receptor seven-up type 2 0.006 0.0422 0.0443
Chlamydia trachomatis phosphoglycerate kinase 0.0084 0.0778 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0071 0.0104
Schistosoma mansoni alpha-glucosidase 0.0139 0.1575 0.2677
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0106 0.0103
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0106 0.0272
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0106 0.0272
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.006 0.0422 0.0705
Brugia malayi Nuclear hormone receptor family member nhr-3 0.006 0.0422 0.0443
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.006 0.0422 0.0433
Schistosoma mansoni Tr4/Tr2 (homologue) 0.006 0.0422 0.0705
Loa Loa (eye worm) hypothetical protein 0.0438 0.595 0.6233
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0162 0.0415
Trypanosoma brucei phosphoglycerate kinase 0.0084 0.0778 0.1989
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0084 0.0778 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0299 0.3913 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi nuclear receptor RXR 0.0032 0.001 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi Nuclear hormone receptor family member nhr-25 0.006 0.0422 0.0443
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.006 0.0422 0.0433
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.1614 0.4125
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0299 0.3913 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.1903 0.1987
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0106 0.0499
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.1903 0.3515
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0071 0.0182
Schistosoma mansoni thyroid hormone receptor 0.006 0.0422 0.0705
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.006 0.0422 0.0705
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0106 0.0101
Loa Loa (eye worm) hypothetical protein 0.0656 0.9126 0.9567
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.0422 0.0765
Echinococcus granulosus nuclear receptor 2DBD gamma 0.006 0.0422 0.0705
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.006 0.0422 0.0765
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0084 0.0778 0.1989
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0071 0.0064
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Trichomonas vaginalis glutaminase, putative 0.027 0.3499 1
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0106 0.0112
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0071 0.0074
Brugia malayi hypothetical protein 0.0032 0.001 0.0011
Plasmodium vivax phosphoglycerate kinase, putative 0.0084 0.0778 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.1614 0.4125
Brugia malayi Nuclear hormone receptor family member nhr-49 0.006 0.0422 0.0443
Schistosoma mansoni nuclear hormone receptor 0.006 0.0422 0.0705
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Brugia malayi Nuclear hormone receptor family member nhr-40 0.006 0.0422 0.0443
Brugia malayi Nuclear hormone receptor family member nhr-19 0.006 0.0422 0.0443
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0084 0.0778 0.3859
Echinococcus granulosus dna polymerase eta 0.0063 0.0474 0.0794
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.006 0.0422 0.0433
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.006 0.0422 0.0433
Loa Loa (eye worm) hypothetical protein 0.006 0.0422 0.0433
Loa Loa (eye worm) hypothetical protein 0.0438 0.595 0.6233
Brugia malayi glutaminase DH11.1 0.027 0.3499 0.3668
Echinococcus multilocularis phosphoglycerate kinase 1 0.0084 0.0778 0.1426
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.0272
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0084 0.0778 0.2063
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.006 0.0422 0.0765
Onchocerca volvulus 0.0093 0.091 0.051
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 0.3913 1
Brugia malayi nuclear hormone receptor 0.006 0.0422 0.0443

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.6 uM Concentration that reduces the difference in reversal of DOX accumulation between MDA-435/LCC6 and MDA-435/LCC6MDRI cells by 50%. ChEMBL. 11784143
EC50 (functional) = 0.7 uM Effect on reversal of [3H]- VBL accumulation in MDA-435/LCC6(Pgp-negative) cells. ChEMBL. 11784143
EC50 (functional) = 0.8 uM Concentration that reduces difference in reversal of [3H]-VBL accumulation between MDA-435/LCC6 and MDA-435/LCC6MDRI cells by 50% ChEMBL. 11784143
EC50 (functional) = 0.9 uM Effect on reversal of DOX accumulation in MDA-435/LCC6(Pgp-negative) cells. ChEMBL. 11784143
IC50 (functional) > 20 uM Growth inhibitory activity on MDA-435/LCC6 (Pgp-positive) human breast cancer cells ChEMBL. 11784143
IC50 (functional) > 20 uM Growth inhibitory activity on MDA-435/LCC6MDRI (Pgp-negative) human breast cancer cells ChEMBL. 11784143
ND (functional) 0 To estimate the extent of resistance conferred by Pgp, the ratioof IC50 in MDA-435/LCC6MDR1 and MDA-435/LCC6 cells (relative resistance of Pgp-positive cells) was used; no data ChEMBL. 11784143
ND (functional) 0 Ability of compound to inhibit MDA-435/LCC6 cell growth relative to progesterone; Not determined ChEMBL. 11784143
ND (functional) 0 Ability of compound to inhibit MDA-435/LCC6MDR cell growth relative to progesterone; Not determined ChEMBL. 11784143
Ratio (functional) > 22.2 Ratio of effect of compound on DOX accumulation (antiPgp activity) to its intrinsic cellular toxicity ChEMBL. 11784143
Ratio (functional) > 28.6 Ratio of effect of compound on VBL accumulation (antiPgp activity) to its intrinsic cellular toxicity ChEMBL. 11784143
Relative potency (functional) = 24.5 Potency of the compound relative to progesterone in reducing the difference in reversing of [3H]-VBL accumulation between MDA-435/LCC6 and MDA-435/LCC6MDRI cells ChEMBL. 11784143
Relative potency (functional) = 28.2 Potency of the compound relative to progesterone in reversing of [3H]- VBL accumulation in MDA-435/LCC6(Pgp-negative) cells. ChEMBL. 11784143
Relative potency (functional) = 37.2 Potency of the compound relative to progesterone in reducing the difference in reversal of DOX accumulation between MDA-435/LCC6 and MDA-435/LCC6MDRI cells ChEMBL. 11784143
Relative potency (functional) = 44.8 Potency of the compound relative to progesterone in reversing of DOX accumulation in MDA-435/LCC6(Pgp-negative) cells. ChEMBL. 11784143

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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