Detailed information for compound 1645257

Basic information

Technical information
  • TDR Targets ID: 1645257
  • Name: 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-flu orophenyl)ethanol
  • MW: 293.241 | Formula: C15H10F3NO2
  • H donors: 1 H acceptors: 2 LogP: 3.19 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(C(c1nc2c(o1)cccc2)(F)F)O
  • InChi: 1S/C15H10F3NO2/c16-10-7-5-9(6-8-10)13(20)15(17,18)14-19-11-3-1-2-4-12(11)21-14/h1-8,13,20H
  • InChiKey: NIGPZORFTBMLFX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC696594
  • 2-Benzoxazoleethanol, .beta.,.beta.-difluoro-.alpha.-(4-fluorophenyl)-
  • AIDS-111128
  • AIDS111128
  • NCI60_034450

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) cysteine protease 0.0025 0.0089 0.0247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0393 0.0473
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Brugia malayi Cathepsin L-like precursor 0.0025 0.0089 0.0247
Brugia malayi Papain family cysteine protease containing protein 0.0025 0.0089 0.0247
Echinococcus multilocularis cathepsin L cysteine protease 0.0025 0.0089 0.0073
Schistosoma mansoni hypothetical protein 0.0018 0.0017 0.002
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Loa Loa (eye worm) hypothetical protein 0.0352 0.3613 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0393 0.0377
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0025 0.0089 0.0247
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0025 0.0089 0.0087
Trypanosoma cruzi cysteine peptidase, putative 0.0025 0.0089 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Toxoplasma gondii cathepsin CPC2 0.0302 0.3075 0.3683
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0017 0.194
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0025 0.0089 0.0175
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0788 0.8317 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0247 0.0683
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Entamoeba histolytica cysteine proteinase, putative 0.0025 0.0089 1
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Schistosoma mansoni cathepsin F (C01 family) 0.0025 0.0089 0.0107
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0788 0.8317 1
Loa Loa (eye worm) ctsf protein 0.0025 0.0089 0.0247
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0393 0.0377
Trypanosoma cruzi cysteine peptidase, putative 0.0025 0.0089 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0025 0.0089 0.0175
Loa Loa (eye worm) fibroinase 0.0025 0.0089 0.0247
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Brugia malayi Cathepsin L-like precursor 0.0025 0.0089 0.0247
Toxoplasma gondii cathepsin CPL 0.0025 0.0089 0.0087
Echinococcus granulosus cathepsin l1 0.0025 0.0089 0.0459
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0017 0.0047
Entamoeba histolytica cysteine protease, putative 0.0025 0.0089 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0017 0.0021
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0302 0.3075 0.3683
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Onchocerca volvulus 0.0025 0.0089 0.0247
Schistosoma mansoni hypothetical protein 0.0197 0.1946 0.234
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Plasmodium vivax vivapain-2 0.0025 0.0089 0.0087
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0302 0.3075 0.3683
Leishmania major cysteine peptidase A (CPA) 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Plasmodium vivax vivapain-2 0.0025 0.0089 0.0087
Trypanosoma cruzi cysteine peptidase, putative 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Onchocerca volvulus 0.0025 0.0089 0.0247
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Plasmodium falciparum cysteine proteinase falcipain 3 0.0025 0.0089 0.0087
Toxoplasma gondii preprocathepsin c precursor, putative 0.0788 0.8317 1
Brugia malayi Cathepsin L-like precursor 0.0025 0.0089 0.0247
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0445 0.1231
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0788 0.8317 1
Onchocerca volvulus 0.0025 0.0089 0.0247
Schistosoma mansoni cathepsin F (C01 family) 0.0025 0.0089 0.0107
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Echinococcus multilocularis cysteine protease 0.0025 0.0089 0.0073
Onchocerca volvulus 0.0025 0.0089 0.0247
Echinococcus multilocularis cysteine protease 0.0025 0.0089 0.0073
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Brugia malayi Cathepsin L-like precursor 0.0025 0.0089 0.0247
Onchocerca volvulus 0.0352 0.3613 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0247 0.0683
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0017 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0445 0.1231
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0017 0.0087
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Echinococcus granulosus cathepsin l cysteine peptidase 0.0025 0.0089 0.0459
Onchocerca volvulus 0.0025 0.0089 0.0247
Schistosoma mansoni hypothetical protein 0.0018 0.0017 0.002
Echinococcus multilocularis cathepsin L cysteine protease 0.0025 0.0089 0.0073
Schistosoma mansoni hypothetical protein 0.0018 0.0017 0.002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0393 0.0473
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Onchocerca volvulus Cathepsin L homolog 0.0025 0.0089 0.0247
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Schistosoma mansoni hypothetical protein 0.0197 0.1946 0.234
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0491 0.5112 1
Onchocerca volvulus Cathepsin F homolog 0.0025 0.0089 0.0247
Trypanosoma cruzi cruzipain precursor, putative 0.0025 0.0089 1
Trypanosoma cruzi cysteine peptidase, putative 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Loa Loa (eye worm) hypothetical protein 0.0018 0.0017 0.0047
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0025 0.0089 0.0247
Loa Loa (eye worm) hypothetical protein 0.0058 0.0445 0.1231
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0393 0.202
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0017 0.194
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0247
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0393 0.1088
Brugia malayi Cathepsin L-like precursor 0.0025 0.0089 0.0247
Echinococcus granulosus geminin 0.0197 0.1946 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0017 0.0047
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0393 0.1088
Leishmania major cathepsin L-like protease 0.0025 0.0089 1
Onchocerca volvulus 0.0025 0.0089 0.0247
Toxoplasma gondii cathepsin CPC1 0.0788 0.8317 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0445 0.1231
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0025 0.0089 0.0175
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0393 0.0473
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0017 0.0048
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0025 0.0089 0.0073
Brugia malayi isocitrate dehydrogenase 0.0018 0.0017 0.0048
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0025 0.0089 0.0087
Echinococcus multilocularis geminin 0.0197 0.1946 0.1933
Entamoeba histolytica cysteine proteinase, putative 0.0025 0.0089 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0017 0.0047
Schistosoma mansoni hypothetical protein 0.0018 0.0017 0.002
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0089 0.0175
Brugia malayi Cathepsin L-like precursor 0.0025 0.0089 0.0247
Schistosoma mansoni hypothetical protein 0.004 0.0247 0.0297
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0017 0.0089
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0393 0.202
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0025 0.0089 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0788 0.8317 1
Onchocerca volvulus Cathepsin L homolog 0.0025 0.0089 0.0247
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0788 0.8317 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0788 0.8317 1
Onchocerca volvulus 0.0025 0.0089 0.0247
Echinococcus granulosus GPCR family 2 0.0018 0.0017 0.0087
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0017 0.0087
Echinococcus granulosus cathepsin L cysteine proteinase 0.0025 0.0089 0.0459
Brugia malayi hypothetical protein 0.0352 0.3613 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0025 0.0089 0.0073
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0017 0.0048

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.664 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) -4.328 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) -4.301 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 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 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 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 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 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

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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