Detailed information for compound 226730

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.362 | Formula: C22H27Cl2NO
  • H donors: 1 H acceptors: 1 LogP: 5.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CCC1(O)CCC(CC1)(N(C)C)c1ccc(cc1)Cl
  • InChi: 1S/C22H27Cl2NO/c1-25(2)22(18-5-9-20(24)10-6-18)15-13-21(26,14-16-22)12-11-17-3-7-19(23)8-4-17/h3-10,26H,11-16H2,1-2H3
  • InChiKey: ZZVZRJGIDVDWPF-UHFFFAOYSA-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
Entamoeba histolytica hypothetical protein 0.004 0.0565 0.4172
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.1247 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0565 0.4172
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0565 0.4172
Echinococcus granulosus dna polymerase kappa 0.0046 0.0681 0.516
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0565 0.4172
Echinococcus multilocularis dna polymerase kappa 0.0046 0.0681 0.516
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.1247 1
Giardia lamblia DINP protein human, muc B family 0.0024 0.0227 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0454 0.3223
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0125 0.0408
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.0227 0.128
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0681 0.516
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0024 0.0227 0.128
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0565 0.4172
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0074 0.1247 1
Leishmania major DNA polymerase kappa, putative 0.0024 0.0227 0.128
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0046 0.0681 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0565 0.4172
Entamoeba histolytica hypothetical protein 0.004 0.0565 0.4172
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0074 0.1247 1
Brugia malayi polk-prov protein 0.0035 0.0454 0.3223
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0681 0.516
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0616 0.4606
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.1247 1
Brugia malayi hypothetical protein 0.004 0.0565 0.4172
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Entamoeba histolytica hypothetical protein 0.004 0.0565 0.4172
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0681 0.516
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0681 0.516
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0454 0.3223
Mycobacterium ulcerans isocitrate lyase Icl 0.0507 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0046 0.0681 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0074 0.1247 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.1247 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0125 0.0408
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0125 0.0408
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0024 0.0227 0.0151
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0074 0.1247 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0074 0.1247 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0681 0.516
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0681 0.516
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0507 1 1
Trypanosoma brucei unspecified product 0.0039 0.0531 0.3879
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0616 0.4606
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0507 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.0923 0.7227
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0507 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.1247 1
Mycobacterium ulcerans isocitrate lyase AceAb 0.0507 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0681 0.516
Loa Loa (eye worm) hypothetical protein 0.0035 0.0454 0.3223
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0531 0.3879

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.11 mg kg-1 Analgesic activity (ED50) measured using HCl writhing assay in mice ChEMBL. 7265128
ED50 (functional) = 0.11 mg kg-1 Analgesic activity (ED50) measured using HCl writhing assay in mice ChEMBL. 7265128
ED50 (functional) = 0.13 mg kg-1 Analgesic activity (ED50) using tail-flick assay in mice ChEMBL. 7265128
ED50 (functional) = 0.13 mg kg-1 Analgesic activity (ED50) using tail-pinch assay in mice ChEMBL. 7265128
ED50 (functional) = 0.13 mg kg-1 Analgesic activity (ED50) using tail-flick assay in mice ChEMBL. 7265128
ED50 (functional) = 0.13 mg kg-1 Analgesic activity (ED50) using tail-pinch assay in mice ChEMBL. 7265128
ED50 (functional) = 18 mg kg-1 Analgesic activity (ED50) using inclined screen assay in mice ChEMBL. 7265128
ED50 (functional) = 18 mg kg-1 Analgesic activity (ED50) using inclined screen assay in mice ChEMBL. 7265128
ED50 (functional) = 22 mg kg-1 Analgesic activity (ED50) measured using HCl writhing assay in mice ChEMBL. 7265128
ED50 (functional) = 22 mg kg-1 Analgesic activity (ED50) measured using HCl writhing assay in mice ChEMBL. 7265128
ED50 (functional) = 28 mg kg-1 Analgesic activity (ED50) using tail-flick assay in mice ChEMBL. 7265128
ED50 (functional) = 28 mg kg-1 Analgesic activity (ED50) using tail-pinch assay in mice ChEMBL. 7265128
ED50 (functional) = 28 mg kg-1 Analgesic activity (ED50) using tail-flick assay in mice ChEMBL. 7265128
ED50 (functional) = 28 mg kg-1 Analgesic activity (ED50) using tail-pinch assay in mice ChEMBL. 7265128
ED50 (functional) > 100 mg kg-1 Blockade of morphine-induced elevation of tail-flick latency ChEMBL. 7265128
ED50 (functional) > 100 mg kg-1 Analgesic activity (ED50) using inclined screen assay in mice ChEMBL. 7265128
ED50 (functional) > 100 mg kg-1 Blockade of morphine-induced elevation of tail-flick latency ChEMBL. 7265128
ED50 (functional) > 100 mg kg-1 Analgesic activity (ED50) using inclined screen assay in mice ChEMBL. 7265128

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.

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