Detailed information for compound 1733498

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.029 | Formula: C30H31ClN2O7
  • H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@H]1C(=NO[C@@H]1c1cc(OC)c(c2c1C[C@H]1N(C)CC[C@@]32[C@H]1C=C(C(=O)C3)OC)O)c1cccc(c1)Cl
  • InChi: 1S/C30H31ClN2O7/c1-33-9-8-30-14-21(34)22(37-2)13-19(30)20(33)11-17-18(12-23(38-3)27(35)25(17)30)28-24(29(36)39-4)26(32-40-28)15-6-5-7-16(31)10-15/h5-7,10,12-13,19-20,24,28,35H,8-9,11,14H2,1-4H3/t19-,20+,24-,28+,30-/m0/s1
  • InChiKey: CRKIBXYRAYWPQG-QSKDNPADSA-N  

Network

Hover on a compound node to display the structore

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 granulosus macrophage colony stimulating factor 1 receptor 0.0568 0.4542 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Echinococcus multilocularis Immunoglobulin 0.0032 0.001 0.0098
Echinococcus multilocularis voltage gated potassium channel 0.0045 0.012 0.1145
Echinococcus granulosus neuroglian 0.0032 0.001 0.0023
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Schistosoma mansoni cell adhesion molecule 0.0032 0.001 0.0088
Schistosoma mansoni vesicular amine transporter 0.0042 0.0096 0.0824
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0154 0.1046 1
Echinococcus granulosus roundabout 2 0.0032 0.001 0.0023
Toxoplasma gondii hypothetical protein 0.1213 1 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0032 0.001 0.0088
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.012 0.1028
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.012 0.1028
Brugia malayi Immunoglobulin I-set domain containing protein 0.0032 0.001 0.0098
Echinococcus granulosus Immunoglobulin 0.0032 0.001 0.0023
Brugia malayi hypothetical protein 0.0032 0.001 0.0098
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0035 0.0035 0.0035
Echinococcus granulosus defective proboscis extension response 0.0032 0.001 0.0023
Loa Loa (eye worm) hypothetical protein 0.1213 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1213 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0168 0.1166 1
Loa Loa (eye worm) hypothetical protein 0.1213 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0154 0.1046 0.2303
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0154 0.1046 0.1046
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.012 0.1145
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0144 0.096 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Echinococcus granulosus twitchin 0.0032 0.001 0.0023
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.012 0.0264
Schistosoma mansoni voltage-gated potassium channel 0.0168 0.1166 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0035 0.0035 0.0331
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Echinococcus granulosus voltage gated potassium channel 0.0045 0.012 0.0264
Brugia malayi Fibronectin type III domain containing protein 0.0032 0.001 0.0098
Echinococcus multilocularis neuroglian 0.0032 0.001 0.0098
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0134 0.0874 0.0874
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0144 0.096 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0032 0.001 0.0098
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Echinococcus multilocularis Immunoglobulin 0.0032 0.001 0.0098
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0032 0.001 0.0023
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0045 0.012 0.1145
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Schistosoma mansoni nephrin 0.0032 0.001 0.0088
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0032 0.001 0.0088
Echinococcus multilocularis roundabout 2 0.0032 0.001 0.0098
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0154 0.1046 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.012 0.012

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 71.31 uM Cytotoxicity against mouse NIH/3T3 cells assessed as growth inhibition after 24 hrs by MTT assay ChEMBL. 23357309
Inhibition (binding) Inhibition of TNFalpha (unknown origin)-induced NF-kappaB activation in mouse NIH/3T3 cells assessed as inhibition of NF-kappaB binding to DNA at 20 uM after 6 hrs by luciferase reporter gene assay ChEMBL. 23357309

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.