Detailed information for compound 1004045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 668.827 | Formula: C32H40N6O6S2
  • H donors: 6 H acceptors: 6 LogP: 1.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N1)C(C)C)CSSCCNC2=O)Cc1ccccc1
  • InChi: 1S/C32H40N6O6S2/c1-19(2)27-32(44)37-25-18-46-45-14-13-33-28(40)24(17-26(39)38-27)36-30(42)22(15-20-9-5-3-6-10-20)34-29(41)23(35-31(25)43)16-21-11-7-4-8-12-21/h3-12,19,22-25,27H,13-18H2,1-2H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44)(H,38,39)/t22-,23-,24-,25-,27+/m0/s1
  • InChiKey: SGPKBBILMVXPJF-HOMAGXEVSA-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
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.1162 0.0741
Loa Loa (eye worm) latrophilin receptor protein 2 0.0126 0.2046 0.242
Loa Loa (eye worm) TAR-binding protein 0.0277 0.4826 0.5986
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.1162 0.0741
Schistosoma mansoni hypothetical protein 0.0557 1 1
Schistosoma mansoni hypothetical protein 0.0126 0.2046 0.1667
Brugia malayi hypothetical protein 0.0024 0.0159 0.02
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0126 0.2046 0.2571
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1417 0.1008
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0455 0.5
Loa Loa (eye worm) RNA binding protein 0.0277 0.4826 0.5986
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0455 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.2046 0.242
Brugia malayi Latrophilin receptor protein 2 0.0126 0.2046 0.2571
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0455 0.0379
Schistosoma mansoni hypothetical protein 0.0079 0.1162 0.0741
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0455 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.1417 0.1781
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0126 0.2046 0.1667
Loa Loa (eye worm) hypothetical protein 0.0446 0.7956 1
Echinococcus granulosus GPCR family 2 0.0126 0.2046 0.1667
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1417 0.1008
Echinococcus granulosus muscleblind protein 0.0446 0.7956 0.7859
Loa Loa (eye worm) hypothetical protein 0.04 0.7093 0.8893
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0455 1
Brugia malayi latrophilin 2 splice variant baaae 0.0273 0.4757 0.5979
Schistosoma mansoni hypothetical protein 0.0126 0.2046 0.1667
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.1417 0.1613
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.0455 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0455 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0455 1
Schistosoma mansoni hypothetical protein 0.0557 1 1
Echinococcus multilocularis muscleblind protein 1 0.0446 0.7956 0.7859
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0455 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0455 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0455 0.5
Brugia malayi hypothetical protein 0.0079 0.1162 0.146
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0455 0.5
Entamoeba histolytica hypothetical protein 0.0079 0.1162 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0126 0.2046 0.1667
Schistosoma mansoni tar DNA-binding protein 0.0277 0.4826 0.458
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.04 0.7093 0.8915
Schistosoma mansoni hypothetical protein 0.0126 0.2046 0.1667
Schistosoma mansoni tar DNA-binding protein 0.0277 0.4826 0.458
Schistosoma mansoni hypothetical protein 0.0273 0.4757 0.4507
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.1417 0.1008
Toxoplasma gondii exonuclease III APE 0.004 0.0455 1
Entamoeba histolytica hypothetical protein 0.0079 0.1162 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.1417 0.1008
Brugia malayi RNA recognition motif domain containing protein 0.0277 0.4826 0.6066
Brugia malayi TAR-binding protein 0.0277 0.4826 0.6066
Schistosoma mansoni hypothetical protein 0.0126 0.2046 0.1667
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0126 0.2046 0.1667
Brugia malayi Calcitonin receptor-like protein seb-1 0.04 0.7093 0.8915
Loa Loa (eye worm) hypothetical protein 0.0446 0.7956 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0126 0.2046 0.1667
Echinococcus granulosus tar DNA binding protein 0.0277 0.4826 0.458
Echinococcus multilocularis GPCR, family 2 0.0126 0.2046 0.1667
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0277 0.4826 0.5986
Schistosoma mansoni tar DNA-binding protein 0.0277 0.4826 0.458
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0455 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.1417 0.1008
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.1162 0.0741
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1417 0.1008
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0455 0.0572
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.1417 0.1008
Brugia malayi Muscleblind-like protein 0.0446 0.7956 1
Entamoeba histolytica hypothetical protein 0.0079 0.1162 1
Echinococcus multilocularis geminin 0.0557 1 1
Schistosoma mansoni tar DNA-binding protein 0.0277 0.4826 0.458
Loa Loa (eye worm) pigment dispersing factor receptor c 0.04 0.7093 0.8893
Loa Loa (eye worm) hypothetical protein 0.0273 0.4757 0.5897
Echinococcus multilocularis muscleblind protein 0.0446 0.7956 0.7859
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0455 0.5
Echinococcus multilocularis tar DNA binding protein 0.0277 0.4826 0.458
Brugia malayi RNA binding protein 0.0277 0.4826 0.6066
Entamoeba histolytica hypothetical protein 0.0079 0.1162 1
Schistosoma mansoni tar DNA-binding protein 0.0277 0.4826 0.458

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 70 % Growth inhibition of human T24 cells at 0.5 uM after 3 days by MTT assay ChEMBL. 18839938
GI (functional) > 95 % Growth inhibition of human T24 cells at 5 uM after 3 days by MTT assay ChEMBL. 18839938
IC50 (functional) = 0.18 uM Antitumor activity against human DU145 cells after 3 days by MTT assay ChEMBL. 18839938
IC50 (functional) = 0.26 uM Antitumor activity against human T24 cells after 3 days by MTT assay ChEMBL. 18839938
IC50 (functional) = 0.27 uM Antitumor activity against human LNCAP cells after 3 days by MTT assay ChEMBL. 18839938
IC50 (functional) = 0.38 uM Antitumor activity against human TCC-SUP cells after 3 days by MTT assay ChEMBL. 18839938
IC50 (functional) = 0.6 uM Antitumor activity against human PC-3 cells after 3 days by MTT assay ChEMBL. 18839938

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18839938

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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