Detailed information for compound 1121135

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.805 | Formula: C21H14ClF2N3O
  • H donors: 1 H acceptors: 2 LogP: 5.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1c1cccnc1)Nc1ncc(o1)Cc1c(F)cccc1F
  • InChi: 1S/C21H14ClF2N3O/c22-18-9-14(6-7-16(18)13-3-2-8-25-11-13)27-21-26-12-15(28-21)10-17-19(23)4-1-5-20(17)24/h1-9,11-12H,10H2,(H,26,27)
  • InChiKey: RVPLUKVPJRMPPK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 bromodomain adjacent to zinc finger domain 0.0059 0.2677 0.2677
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.4943 1
Brugia malayi Bromodomain containing protein 0.0074 0.3698 0.7286
Loa Loa (eye worm) hypothetical protein 0.004 0.1412 0.2753
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0198 0.0198
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0198 0.0198
Brugia malayi Bromodomain containing protein 0.0038 0.1249 0.1948
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2745 0.5
Echinococcus multilocularis geminin 0.0167 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.4943 0.4943
Loa Loa (eye worm) hypothetical protein 0.0038 0.1254 0.2429
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.4943 0.4943
Loa Loa (eye worm) hypothetical protein 0.007 0.3413 0.6859
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2745 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2745 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1091 0.1091
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2745 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2745 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2745 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.4943 0.4943
Schistosoma mansoni hypothetical protein 0.002 0.0071 0.0071
Schistosoma mansoni bromodomain containing protein 0.0062 0.2916 0.2916
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2677 0.2677
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.4943 0.4943
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.4943 0.4943
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1091 0.1091
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2745 0.2745
Loa Loa (eye worm) hypothetical protein 0.0042 0.1539 0.3015
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2745 0.2745
Schistosoma mansoni hypothetical protein 0.0167 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.4943 1
Schistosoma mansoni hypothetical protein 0.0167 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.4943 0.4943
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2745 0.2745
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0198 0.0198
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2745 0.2745
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.4943 0.4943

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 8.9 uM Cytotoxicity against human MT2 cells by MTT assay ChEMBL. 20304641
CC50 (ADMET) = 12.5 uM Cytotoxicity against human MT2 cells infected with HIV1 harboring reverse transcriptase K103N/Y181C mutation by MTT assay ChEMBL. 20304641
CC50 (ADMET) = 15 uM Cytotoxicity against human MT2 cells infected with HIV1 harboring reverse transcriptase Y181C mutation by MTT assay ChEMBL. 20304641

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.