Detailed information for compound 16560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.71 | Formula: C16H11ClO2
  • H donors: 0 H acceptors: 1 LogP: 4.8 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(=O)o1)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C16H11ClO2/c17-15-8-7-14(16(18)19-15)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-9H,10H2
  • InChiKey: BNJLLBLRQUBHNX-UHFFFAOYSA-N  

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
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0143 0.088 0.088
Echinococcus granulosus metabotropic glutamate receptor 2 0.0468 0.6319 0.6319
Brugia malayi Tyrosine-protein kinase abl-1 0.011 0.0322 0.0411
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0293 0.3382 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0091 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.3382 1
Schistosoma mansoni metabotropic glutamate receptor 0.0272 0.3042 0.3335
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0279 0.3157 0.3157
Loa Loa (eye worm) hypothetical protein 0.0106 0.0255 0.0255
Mycobacterium ulcerans hypothetical protein 0.0154 0.1063 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0688 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0506 0.6958 0.8878
Brugia malayi Metabotropic glutamate receptor precursor. 0.0559 0.7838 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0279 0.3157 0.3157
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0468 0.6319 0.6319
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0143 0.088 0.088
Brugia malayi Tyrosine-protein kinase abl-1 0.0169 0.1316 0.1679
Brugia malayi Receptor family ligand binding region containing protein 0.0143 0.088 0.1122
Schistosoma mansoni tyrosine kinase 0.0275 0.309 0.3388
Loa Loa (eye worm) glutamate receptor 0.022 0.2162 0.2162
Loa Loa (eye worm) TK/ABL protein kinase 0.0279 0.3157 0.3157
Schistosoma mansoni metabotropic glutamate receptor 0.0468 0.6319 0.6929
Loa Loa (eye worm) glutamate receptor 0.0559 0.7838 0.7838
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0091 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0635 0.912 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.1063 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.011 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.0143 0.088 0.088
Brugia malayi metabotropic glutamate receptor type 2 0.0272 0.3042 0.3881
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.3382 1
Loa Loa (eye worm) hypothetical protein 0.0688 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0293 0.3382 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 625 uM In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas. ChEMBL. 3806568
Ki (binding) = 625 uM In vitro binding affinity towards alpha-chymotrypsin from bovine pancreas. ChEMBL. 3806568
kinact (binding) = 0.0912 min-1 Maximum rate of inactivation towards alpha-chymotrypsin calculated as the inactivation rate constant (Kinact) ChEMBL. 3806568
kinact (binding) = 0.0912 min-1 Maximum rate of inactivation towards alpha-chymotrypsin calculated as the inactivation rate constant (Kinact) ChEMBL. 3806568
T1/2 (ADMET) = 7.6 min half-life period calculated by using rate of inactivation. ChEMBL. 3806568

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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