Detailed information for compound 1729336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.235 | Formula: C22H23BNO-
  • H donors: 0 H acceptors: 0 LogP: 5.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1[C@H](O[B-](N1C)(c1ccccc1)c1ccccc1)c1ccccc1
  • InChi: 1S/C22H23BNO/c1-18-22(19-12-6-3-7-13-19)25-23(24(18)2,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22H,1-2H3/q-1/t18-,22+/m1/s1
  • InChiKey: SFIQEHFTNZMTTP-GCJKJVERSA-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
Echinococcus granulosus acetylcholinesterase 0.048 0.3288 0.9865
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0096 0.0123 0.0333
Echinococcus multilocularis carboxylesterase 5A 0.048 0.3288 0.9865
Schistosoma mansoni hypothetical protein 0.018 0.0812 0.2193
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0096 0.0123 0.0333
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0096 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.048 0.3288 0.3288
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0096 0.0123 0.0401
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0096 0.0123 0.0333
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0141 0.0491 0.1472
Echinococcus multilocularis voltage gated potassium channel 0.0141 0.0491 0.1472
Echinococcus multilocularis acetylcholinesterase 0.048 0.3288 0.9865
Echinococcus multilocularis hyperpolarization activated cyclic 0.0096 0.0123 0.037
Echinococcus granulosus hyperpolarization activated cyclic 0.0096 0.0123 0.037
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0485 0.3333 0.3333
Loa Loa (eye worm) hypothetical protein 0.0096 0.0123 0.0123
Echinococcus granulosus voltage gated potassium channel 0.0141 0.0491 0.1472
Schistosoma mansoni voltage-gated potassium channel 0.0141 0.0491 0.1326
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0141 0.0491 0.1472
Echinococcus multilocularis acetylcholinesterase 0.048 0.3288 0.9865
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0453 0.307 1
Schistosoma mansoni voltage-gated potassium channel 0.0141 0.0491 0.1326
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0096 0.0123 0.037
Schistosoma mansoni voltage-gated potassium channel 0.053 0.3701 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.0491 0.0491
Schistosoma mansoni voltage-gated potassium channel 0.0096 0.0123 0.0333
Loa Loa (eye worm) hypothetical protein 0.0421 0.2805 0.2805
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0096 0.0123 0.037
Brugia malayi Cyclic-nucleotide gated cation channel 0.0096 0.0123 0.037
Echinococcus granulosus carboxylesterase 5A 0.048 0.3288 0.9865
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0096 0.0123 0.037
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0141 0.0491 0.1472
Trypanosoma brucei RNA helicase, putative 0.018 0.0812 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0485 0.3333 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0096 0.0123 0.0123
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0485 0.3333 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.048 0.3288 0.8885
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0485 0.3333 1
Echinococcus granulosus acetylcholinesterase 0.048 0.3288 0.9865
Schistosoma mansoni voltage-gated potassium channel 0.053 0.3701 1
Loa Loa (eye worm) carboxylesterase 0.048 0.3288 0.3288
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0096 0.0123 0.037
Echinococcus granulosus hyperpolarization activated cyclic 0.0096 0.0123 0.037
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0096 0.0123 0.0401
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0453 0.307 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0096 0.0123 0.037
Brugia malayi Carboxylesterase family protein 0.048 0.3288 0.9865
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0096 0.0123 0.037
Brugia malayi Carboxylesterase family protein 0.048 0.3288 0.9865
Loa Loa (eye worm) hypothetical protein 0.048 0.3288 0.3288
Echinococcus multilocularis hyperpolarization activated cyclic 0.0096 0.0123 0.037
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0096 0.0123 0.0333
Loa Loa (eye worm) acetylcholinesterase 1 0.048 0.3288 0.3288
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0096 0.0123 0.0333
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0096 0.0123 0.037

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.815 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) -4.68 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) -4.564 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) -4.556 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) -4.53 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) -4.523 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) -4.48 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) -4.448 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) -4.284 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
GI50 (functional) -4.211 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) -4.2 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

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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