Detailed information for compound 158652

Basic information

Technical information
  • TDR Targets ID: 158652
  • Name: NCI60_015715
  • MW: 365.429 | Formula: C20H23N5O2
  • H donors: 1 H acceptors: 3 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCNc1ccc2c3c1c(=O)c1cc(OC)ccc1n3nn2)CC
  • InChi: 1S/C20H23N5O2/c1-4-24(5-2)11-10-21-15-7-8-16-19-18(15)20(26)14-12-13(27-3)6-9-17(14)25(19)23-22-16/h6-9,12,21H,4-5,10-11H2,1-3H3
  • InChiKey: YUYJABGAVLKAJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC645826

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
Brugia malayi RNA recognition motif domain containing protein 0.0267 1 1
Loa Loa (eye worm) RNA binding protein 0.0267 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0267 1 1
Schistosoma mansoni tar DNA-binding protein 0.0267 1 0.5
Loa Loa (eye worm) TAR-binding protein 0.0267 1 1
Schistosoma mansoni tar DNA-binding protein 0.0267 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0267 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0267 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0267 1 0.5
Echinococcus granulosus tar DNA binding protein 0.0267 1 0.5
Brugia malayi TAR-binding protein 0.0267 1 1
Schistosoma mansoni tar DNA-binding protein 0.0267 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.517 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.404 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.327 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.225 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.217 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.071 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.999 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.983 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.904 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 0.16 ug ml-1 In vitro cytotoxicity against HeLa S3 cell lines ChEMBL. 2213837
IC50 (functional) = 0.16 ug ml-1 In vitro cytotoxicity against HeLa S3 cell lines ChEMBL. 2213837
T/C (functional) = 120 % In vivo antileukemic activity against P388 leukemia at dose 12.5 mp/kg administered intraperitoneally ChEMBL. 2213837
T/C (functional) = 120 % In vivo antileukemic activity against P388 leukemia at dose 12.5 mp/kg administered intraperitoneally ChEMBL. 2213837

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 2213837

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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