Detailed information for compound 422149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.077 | Formula: C32H34ClN2O3-
  • H donors: 0 H acceptors: 2 LogP: 6.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCOc1ccc(cc1)C(=O)N1CC(=Cc2ccc(cc2)C)C(=O)/C(=C/c2ccc(cc2)C)/C1)C.[Cl-]
  • InChi: 1S/C32H34N2O3.ClH/c1-23-5-9-25(10-6-23)19-28-21-34(22-29(31(28)35)20-26-11-7-24(2)8-12-26)32(36)27-13-15-30(16-14-27)37-18-17-33(3)4;/h5-16,19-20H,17-18,21-22H2,1-4H3;1H/p-1/b28-19+,29-20+;
  • InChiKey: LZTZMJZFCSPVEG-MGHXILMLSA-M  


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
Entamoeba histolytica hypothetical protein, conserved 0.015 0.5 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.015 0.5 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.015 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.015 0.5 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.015 0.5 0.5
Schistosoma mansoni hypothetical protein 0.015 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.015 0.5 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.015 0.5 0.5
Giardia lamblia Rrm3p helicase 0.015 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.015 0.5 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.015 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.015 0.5 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.015 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Toxicity in human MDR1 gene transfected mouse L5178Y cells at 40 ug/ml ChEMBL. 18513966
IC50 (ADMET) = 0.224 uM Cytotoxicity against human RPMI8226 cells ChEMBL. 16996657
IC50 (ADMET) = 0.229 uM Cytotoxicity against human HCC2998 cells ChEMBL. 16996657
IC50 (ADMET) = 0.479 uM Cytotoxicity against human SR cells ChEMBL. 16996657
IC50 (ADMET) = 0.562 uM Cytotoxicity against human SW620 cells ChEMBL. 16996657
IC50 (ADMET) = 0.776 uM Cytotoxicity against human KM12 cells ChEMBL. 16996657
IC50 (ADMET) = 0.884 uM Cytotoxicity against human CEM cells ChEMBL. 16996657
IC50 (ADMET) = 0.912 uM Cytotoxicity against human HCT15 cells ChEMBL. 16996657
IC50 (ADMET) = 1.02 uM Cytotoxicity against human COLO205 cells ChEMBL. 16996657
IC50 (ADMET) = 1.15 uM Cytotoxicity against human NCI49 cell lines ChEMBL. 16996657
IC50 (ADMET) = 1.32 uM Cytotoxicity against human HL60 (TB) cells ChEMBL. 16996657
IC50 (ADMET) = 1.38 uM Cytotoxicity against human HCT116 cells ChEMBL. 16996657
IC50 (ADMET) = 1.39 uM Cytotoxicity against human Molt4/C8 cells ChEMBL. 16996657
IC50 (ADMET) = 1.82 uM Cytotoxicity against human K562 cells ChEMBL. 16996657
IC50 (ADMET) = 7.14 uM Cytotoxicity against human mouse L1210 cells ChEMBL. 16996657
LogP = 5.5 Lipophilicity, log P of the compound ChEMBL. 18513966
pKa = 10.73 Dissociation constant, pKa of the compound ChEMBL. 18513966
Ratio (binding) = 83.7 Reversal of P-glycoprotein-mediated multidrug resistance in human MDR1 gene transfected mouse L5178Y cells assessed as fluorescence activity ratio at 4 ug/ml by flow cytometry ChEMBL. 18513966

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

2 literature references were collected for this gene.

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