Detailed information for compound 1076420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 754.06 | Formula: C41H71N9O4
  • H donors: 4 H acceptors: 2 LogP: 6.84 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OCCCCCCCCC[C@H]2NC(=N)N3C(=C2C(=O)OCCCCNC(=N)N)CCC3)C)N1
  • InChi: 1S/C41H71N9O4/c1-3-4-5-6-10-13-19-30-28-31-22-23-34-35(29(2)46-41(47-30)50(31)34)37(51)53-26-16-12-9-7-8-11-14-20-32-36(33-21-18-25-49(33)40(44)48-32)38(52)54-27-17-15-24-45-39(42)43/h29-32,34-35H,3-28H2,1-2H3,(H2,44,48)(H,46,47)(H4,42,43,45)/t29-,30-,31+,32-,34+,35+/m1/s1
  • InChiKey: DPZMUSXOHQXFRG-IEIJWRJASA-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
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0176155 1 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0082 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0176155 1 0.5
Schistosoma mansoni apoptosis regulator bax 0.0082 0 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0082 0 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0176155 1 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0176155 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0176155 1 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0176155 1 0.5
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0082 0 0.5
Loa Loa (eye worm) apoptosis regulator protein 0.0082 0 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0082 0 0.5
Trichomonas vaginalis hypothetical protein 0.0176155 1 0.5
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0082 0 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0176155 1 0.5
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0082 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0176155 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1.6 uM Growth inhibition of human HT-29 cells by sulforhodamine B assay ChEMBL. 19743809
GI50 (functional) = 2.1 uM Growth inhibition of human A549 cells by sulforhodamine B assay ChEMBL. 19743809
GI50 (functional) = 3.8 uM Growth inhibition of human MDA-MB-231 cells by sulforhodamine B assay ChEMBL. 19743809
IC50 (functional) = 0.2 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1/Columbia infected in human erythrocytes assessed as inhibition of [G-3H]hypoxanthine incorporation after 24 hrs by scintillation counting ChEMBL. 19743809
LC50 (functional) = 5.7 uM Growth inhibition of human HT-29 cells by sulforhodamine B assay ChEMBL. 19743809
LC50 (functional) = 8.6 uM Growth inhibition of human A549 cells by sulforhodamine B assay ChEMBL. 19743809
LC50 (functional) = 11.4 uM Growth inhibition of human MDA-MB-231 cells by sulforhodamine B assay ChEMBL. 19743809
TC50 (functional) = 4.7 uM Cytotoxicity against human HeLa cells by sulforhodamine B assay ChEMBL. 19743809
TGI (functional) = 3.2 uM Growth inhibition of human HT-29 cells by sulforhodamine B assay ChEMBL. 19743809
TGI (functional) = 4.6 uM Growth inhibition of human A549 cells by sulforhodamine B assay ChEMBL. 19743809
TGI (functional) = 6.4 uM Growth inhibition of human MDA-MB-231 cells by sulforhodamine B assay ChEMBL. 19743809

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 19743809

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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