Detailed information for compound 1347430

Basic information

Technical information
  • TDR Targets ID: 1347430
  • Name: 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-3-(2-flu orophenyl)urea
  • MW: 260.224 | Formula: C12H9FN4O2
  • H donors: 2 H acceptors: 3 LogP: 2.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(C)noc1NC(=O)Nc1ccccc1F
  • InChi: 1S/C12H9FN4O2/c1-7-8(6-14)11(19-17-7)16-12(18)15-10-5-3-2-4-9(10)13/h2-5H,1H3,(H2,15,16,18)
  • InChiKey: XKXNHDFGHFCRBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-cyano-3-methyl-isoxazol-5-yl)-3-(2-fluorophenyl)urea
  • 1-(4-cyano-3-methyl-5-isoxazolyl)-3-(2-fluorophenyl)urea
  • NCI321785
  • NCGC00014748
  • NSC-321785
  • NCIStruc1_000863
  • NCI60_002791
  • N-(4-cyano-3-methyl-5-isoxazolyl)-N'-(2-fluorophenyl)urea
  • NSC321785
  • NCIStruc2_000747

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0139 0.4645 1
Brugia malayi PAS domain containing protein 0.0059 0.1629 0.2353
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0 0.5
Brugia malayi MH2 domain containing protein 0.0122 0.4015 0.5871
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0034 0.0073
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.1629 0.3461
Loa Loa (eye worm) hypothetical protein 0.0016 0.0034 0.005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1343 0.1931
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4015 0.5892
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0282 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0034 0.0073
Loa Loa (eye worm) hypothetical protein 0.0197 0.6814 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Trichomonas vaginalis adenylate cyclase, putative 0.0015 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0034 0.0073
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0139 0.4645 0.68
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0139 0.4645 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1343 0.1931
Brugia malayi bHLH-PAS transcription factor 0.0043 0.1057 0.1509
Schistosoma mansoni hypothetical protein 0.0035 0.0737 0.1525
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0015 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0139 0.4645 1
Onchocerca volvulus 0.0043 0.1057 1
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0034 0.0073
Echinococcus granulosus GPCR family 2 0.0016 0.0034 0.0073
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0 0.5
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0282 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0034 0.005
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0282 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0737 0.1082
Schistosoma mansoni single-minded 0.0059 0.1629 0.3461
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0 0.5
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0 0.5
Echinococcus granulosus single minded 2 0.0043 0.1057 0.2276
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0 0.5
Brugia malayi hypoxia-induced factor 1 0.0182 0.6242 0.9156
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0282 1 0.5
Treponema pallidum hypothetical protein 0.0282 1 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0139 0.4645 0.6816
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.1057 0.2276
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0015 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0139 0.4645 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.6242 0.916
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0 0.5
Leishmania major protein kinase, putative 0.0015 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0139 0.4645 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1343 0.1971
Brugia malayi hypothetical protein 0.0197 0.6814 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0 0.5
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0015 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0737 0.1037
Leishmania major protein kinase, putative 0.0015 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4015 0.5892
Echinococcus multilocularis GPCR, family 2 0.0016 0.0034 0.0073
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0139 0.4645 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0139 0.4645 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1343 0.1971

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.794328235 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -6.037 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) -5.177 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) -4.793 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) -4.654 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) -4.541 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) -4.34 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) -4.303 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) -4.09 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) -4.073 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 HOP-92 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 SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] 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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