Detailed information for compound 514757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.591 | Formula: C29H33N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)n(Cc1ccccc1)c(c2C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2)CC=C(C)C
  • InChi: 1S/C29H33N3O3/c1-19(2)11-14-25-23(17-24-29(34)31-15-7-10-26(31)28(33)30-24)22-13-12-21(35-3)16-27(22)32(25)18-20-8-5-4-6-9-20/h4-6,8-9,11-13,16,24,26H,7,10,14-15,17-18H2,1-3H3,(H,30,33)/t24-,26-/m0/s1
  • InChiKey: NMHANOHPEUFUQX-AHWVRZQESA-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
Trichomonas vaginalis cyclins, putative 0.0072 0.0593 0.0708
Echinococcus multilocularis cyclin b3 0.0072 0.0593 0.0938
Entamoeba histolytica cyclin, putative 0.0123 0.2088 1
Schistosoma mansoni hypothetical protein 0.0167 0.3397 1
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0129 0.2253 0.5
Trichomonas vaginalis cyclin A, putative 0.0123 0.2088 0.9073
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Echinococcus granulosus cyclins 0.0072 0.0593 0.0938
Echinococcus granulosus cyclin b3 0.0072 0.0593 0.0938
Trichomonas vaginalis cyclins, putative 0.0123 0.2088 0.9073
Loa Loa (eye worm) hypothetical protein 0.0123 0.2088 1
Trichomonas vaginalis cyclin B, putative 0.0123 0.2088 0.9073
Trichomonas vaginalis cyclin B, putative 0.0123 0.2088 0.9073
Trichomonas vaginalis cyclin D, putative 0.0072 0.0593 0.0708
Trichomonas vaginalis cyclin B3, putative 0.0072 0.0593 0.0708
Schistosoma mansoni cyclins 0.0072 0.0593 0.0938
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Brugia malayi Cyclin, N-terminal domain containing protein 0.0072 0.0593 0.1625
Echinococcus granulosus cyclins 0.0072 0.0593 0.0938
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0129 0.2253 1
Schistosoma mansoni cyclin B3 0.0072 0.0593 0.0938
Giardia lamblia G2/mitotic-specific cyclin B 0.0123 0.2088 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.2088 1
Echinococcus granulosus cyclins 0.0072 0.0593 0.0938
Echinococcus granulosus geminin 0.0167 0.3397 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0072 0.0593 0.0938
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Leishmania major hypothetical protein, conserved 0.0129 0.2253 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.2088 1
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.0391 1 1
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0129 0.2253 1
Trichomonas vaginalis cyclin B, putative 0.0123 0.2088 0.9073
Schistosoma mansoni hypothetical protein 0.0167 0.3397 1
Trichomonas vaginalis cyclin B, putative 0.0123 0.2088 0.9073
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.2088 1
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Loa Loa (eye worm) cyclin domain-containing protein 0.0072 0.0593 0.1625
Echinococcus granulosus cyclin B3 1 0.0072 0.0593 0.0938
Echinococcus granulosus cyclin B 0.0123 0.2088 0.5769
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase 0.0129 0.2253 0.5
Echinococcus multilocularis cyclin B3 1 0.0072 0.0593 0.0938
Echinococcus multilocularis cyclins 0.0072 0.0593 0.0938
Plasmodium falciparum cyclin 0.0072 0.0593 0.5
Echinococcus multilocularis cyclin B 0.0123 0.2088 0.5769
Trichomonas vaginalis cyclins, putative 0.0123 0.2088 0.9073
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0129 0.2253 1
Trichomonas vaginalis cyclin B, putative 0.0072 0.0593 0.0708
Echinococcus granulosus cyclins 0.0072 0.0593 0.0938
Trypanosoma brucei mitotic cyclin 6 0.0123 0.2088 1
Onchocerca volvulus 0.0123 0.2088 0.5
Trichomonas vaginalis cyclins, putative 0.0123 0.2088 0.9073
Echinococcus granulosus cyclins 0.0072 0.0593 0.0938
Trichomonas vaginalis cyclins, putative 0.0123 0.2088 0.9073
Schistosoma mansoni cyclin B 0.0123 0.2088 0.5769
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0593 0.0708
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0072 0.0593 0.0938
Toxoplasma gondii hypothetical protein 0.0055 0.0077 0.5
Echinococcus multilocularis geminin 0.0167 0.3397 1
Trichomonas vaginalis cyclin D, putative 0.0072 0.0593 0.0708
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.0391 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Cell cycle arrest in mouse tsFT210 cells after 18 hrs by flow cytometry ChEMBL. 18321710
IC50 (functional) = 55 uM Antiproliferative activity against mouse tsFT210 cells after 48 hrs by WST-8 assay ChEMBL. 18321710

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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