Detailed information for compound 264597

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.849 | Formula: C19H22ClN3O4
  • H donors: 3 H acceptors: 3 LogP: 3.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC1CN(c2c1c1ccccc1c(c2)O)C(=O)NNC(=O)OC(C)(C)C
  • InChi: 1S/C19H22ClN3O4/c1-19(2,3)27-18(26)22-21-17(25)23-10-11(9-20)16-13-7-5-4-6-12(13)15(24)8-14(16)23/h4-8,11,24H,9-10H2,1-3H3,(H,21,25)(H,22,26)
  • InChiKey: CMFPGTXAVKCDFA-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 uracil-DNA glycosylase, putative 0.0145 1 1
Loa Loa (eye worm) uracil-DNA glycosylase 0.0145 1 1
Trypanosoma cruzi uracil-DNA glycosylase 0.0145 1 0.5
Onchocerca volvulus 0.0039 0 0.5
Leishmania major uracil-DNA-glycosylase, putative 0.0145 1 0.5
Schistosoma mansoni G/t mismatch-specific thymine DNA glycosylase 0.0062 0.2157 0.2157
Echinococcus multilocularis uracil DNA glycosylase 0.0145 1 1
Onchocerca volvulus 0.0039 0 0.5
Onchocerca volvulus 0.0039 0 0.5
Mycobacterium leprae PROBABLE URACIL-DNA GLYCOSYLASE UNG (UDG) 0.0145 1 1
Plasmodium vivax uracil-DNA glycosylase, putative 0.0145 1 0.5
Plasmodium falciparum uracil-DNA glycosylase 0.0145 1 0.5
Mycobacterium ulcerans uracil-DNA glycosylase 0.0145 1 1
Trichomonas vaginalis uracil DNA glycosylase, putative 0.0145 1 0.5
Onchocerca volvulus 0.0039 0 0.5
Wolbachia endosymbiont of Brugia malayi uracil-DNA glycosylase 0.0062 0.2157 0.5
Schistosoma mansoni uracil-DNA glycosylase 0.0145 1 1
Treponema pallidum DNA polymerase 0.0062 0.2157 0.5
Onchocerca volvulus 0.0039 0 0.5
Echinococcus granulosus uracil DNA glycosylase 0.0145 1 1
Trypanosoma brucei uracil-DNA glycosylase, putative 0.0145 1 0.5
Chlamydia trachomatis uracil DNA glycosylase 0.0145 1 0.5
Mycobacterium tuberculosis Probable uracil-DNA glycosylase Ung (UDG) 0.0083 0.4154 1
Onchocerca volvulus 0.0039 0 0.5
Toxoplasma gondii uracil-DNA glycosylase 0.0145 1 0.5
Onchocerca volvulus Putative nachr subunit 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.1 ug ml-1 Concentration of the compound required for 50% cell growth inhibition against L1210 mouse lymphocytic leukemia ChEMBL. No reference
IC50 (functional) = 0.1 ug ml-1 Concentration of the compound required for 50% cell growth inhibition against L1210 mouse lymphocytic leukemia ChEMBL. No reference
Relative IC50 (functional) = 0.01 Compound was tested for relative inhibitory concentration required for 50% cell growth inhibition against L1210 mouse lymphocytic leukemia to untreated controls ChEMBL. No reference
Relative intensity (binding) = 0.01 Relative intensity of alkylation at the high affinity alkylation site [5-d(AATAB)-3) within w794 DNA (4C. 24 h) determined using a scanning densitometer; 0.01-0.001 ChEMBL. No reference
Relative intensity (binding) = 0.1 Relative intensity of alkylation at the high affinity alkylation site [5-d(AATAB)-3) within w794 DNA (37C. 24 h) determined using a scanning densitometer; 0.1-0.01 ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23

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

No literature references available for this target.

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