Detailed information for compound 1760846

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.385 | Formula: C24H26Cl2F3N3
  • H donors: 0 H acceptors: 1 LogP: 7.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1nc2c(n1C[C@H]1CCCN3C1CCCC3)ccc(c2)C(F)(F)F.Cl
  • InChi: 1S/C24H25ClF3N3.ClH/c25-19-9-6-16(7-10-19)23-29-20-14-18(24(26,27)28)8-11-22(20)31(23)15-17-4-3-13-30-12-2-1-5-21(17)30;/h6-11,14,17,21H,1-5,12-13,15H2;1H/t17-,21?;/m1./s1
  • InChiKey: XWNZYGQCXBJZOG-MLBZQGEYSA-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
Echinococcus granulosus glutamate receptor NMDA 0.0173 0.1577 0.1546
Echinococcus granulosus glutamate receptor 2 0.0126 0.0929 0.0886
Schistosoma mansoni glutamate receptor NMDA 0.0285 0.312 0.316
Loa Loa (eye worm) glutamate receptor 1 0.0143 0.1163 0.111
Echinococcus granulosus glutamate receptor subunit protein glur 0.0084 0.0346 0.0292
Echinococcus multilocularis glutamate receptor NMDA 0.0173 0.1577 0.1546
Brugia malayi Glutamate receptor 2 precursor 0.0143 0.1163 0.111
Echinococcus multilocularis nmda type glutamate receptor 0.0208 0.2057 0.2035
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0112 0.073 0.0684
Brugia malayi Glutamate receptor 1 precursor 0.0143 0.1163 0.111
Brugia malayi Protein kinase domain containing protein 0.0076 0.0238 0.018
Schistosoma mansoni tyrosine kinase 0.0063 0.0059 0.006
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0135 0.1051 0.101
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0112 0.073 0.0684
Schistosoma mansoni tyrosine kinase 0.0063 0.0059 0.006
Schistosoma mansoni tyrosine kinase 0.0774 0.9874 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0135 0.1051 0.0997
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0382 0.4461 0.4428
Echinococcus granulosus glutamate receptor 2 0.0161 0.1409 0.1375
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0151 0.127 0.1234
Brugia malayi Stress-activated protein kinase jnk-1 0.0488 0.5934 0.591
Echinococcus multilocularis glutamate receptor 2 0.0143 0.1163 0.1125
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0488 0.5934 0.5986
Schistosoma mansoni glutamate receptor kainate 0.0094 0.0484 0.049
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0084 0.0346 0.0292
Schistosoma mansoni ATP-binding cassette transporter 0.0094 0.0484 0.049
Brugia malayi Protein kinase domain containing protein 0.0135 0.1051 0.0997
Echinococcus granulosus c-Jun N-terminal kinases 0.0488 0.5934 0.5986
Loa Loa (eye worm) glutaminase 2 0.0308 0.3439 0.34
Loa Loa (eye worm) hypothetical protein 0.0072 0.0179 0.012
Schistosoma mansoni glutamate receptor kainate 0.0094 0.0484 0.049
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0382 0.4461 0.4486
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0112 0.073 0.0684
Schistosoma mansoni glutamate receptor AMPA 0.0094 0.0484 0.049
Schistosoma mansoni glutaminase 0.0308 0.3439 0.3484
Schistosoma mansoni glutamate receptor AMPA 0.0094 0.0484 0.049
Loa Loa (eye worm) TK/FAK protein kinase 0.0783 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0488 0.5934 0.601
Schistosoma mansoni glutamate receptor NMDA 0.0151 0.127 0.1286
Echinococcus granulosus nmda type glutamate receptor 0.0191 0.1823 0.1797
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0135 0.1051 0.101
Echinococcus multilocularis glutamate receptor 2 0.0161 0.1409 0.1375
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0382 0.4461 0.4486
Echinococcus multilocularis insulin receptor 0.0135 0.1051 0.101
Mycobacterium ulcerans glutaminase 0.0308 0.3439 0.5
Loa Loa (eye worm) glutaminase 0.0308 0.3439 0.34
Echinococcus multilocularis nmda type glutamate receptor 0.0191 0.1823 0.1797
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0161 0.1409 0.1375
Echinococcus multilocularis protein tyrosine kinase 0.0774 0.9874 1
Brugia malayi map kinase activated protein kinase protein 2 0.0382 0.4461 0.4428
Brugia malayi glutaminase DH11.1 0.0308 0.3439 0.34
Echinococcus granulosus glutamate NMDA receptor subunit 0.0151 0.127 0.1234
Echinococcus granulosus protein tyrosine kinase 0.0774 0.9874 1
Echinococcus granulosus nmda type glutamate receptor 0.0208 0.2057 0.2035
Schistosoma mansoni glutamate receptor kainate 0.0094 0.0484 0.049
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0161 0.1409 0.1375
Loa Loa (eye worm) glutamate receptor 2 0.0094 0.0484 0.0427
Echinococcus granulosus insulin receptor 0.0135 0.1051 0.101
Schistosoma mansoni tyrosine kinase 0.0063 0.0059 0.006
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0112 0.073 0.0684
Schistosoma mansoni tyrosine kinase 0.0135 0.1051 0.1064
Schistosoma mansoni tyrosine kinase 0.0135 0.1051 0.1064
Trichomonas vaginalis glutaminase, putative 0.0308 0.3439 0.5
Echinococcus multilocularis glutamate receptor 2 0.0126 0.0929 0.0886
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0488 0.5934 0.591
Schistosoma mansoni serine/threonine protein kinase 0.0382 0.4461 0.4519
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0112 0.073 0.0684
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0112 0.073 0.0684

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.972 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) -4.927 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) -4.892 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) -4.889 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) -4.855 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
GI50 (functional) -4.831 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) -4.831 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) -4.828 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.815 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) -4.804 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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