Detailed information for compound 1436610

Basic information

Technical information
  • TDR Targets ID: 1436610
  • Name: 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)- 1,3-thiazol-2-yl]butanamide
  • MW: 331.389 | Formula: C16H17N3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)Nc1scc(n1)c1ccc2c(c1)NC(=O)CO2)C
  • InChi: 1S/C16H17N3O3S/c1-3-9(2)15(21)19-16-18-12(8-23-16)10-4-5-13-11(6-10)17-14(20)7-22-13/h4-6,8-9H,3,7H2,1-2H3,(H,17,20)(H,18,19,21)
  • InChiKey: BAXYYOHGCBHUOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)thiazol-2-yl]butanamide
  • 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiazolyl]butanamide
  • N-[4-(3-keto-4H-1,4-benzoxazin-6-yl)thiazol-2-yl]-2-methyl-butyramide
  • ASN 07130023
  • 2-Methyl-N-[4-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-thiazol-2-yl]-butyramide
  • MLS000122509
  • SMR000119994

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
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
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.2724 0.325
Loa Loa (eye worm) cytochrome P450 0.0017 0.1038 0.1238
Leishmania major cytochrome p450-like protein 0.0028 0.2724 0.1882
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7117 0.7041
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.2724 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.2724 0.3035
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0259 0.0309
Schistosoma mansoni hypothetical protein 0.0017 0.1038 0.08
Loa Loa (eye worm) CYP4Cod1 0.0028 0.2724 0.325
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0259 0.0309
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7117 0.7041
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.2724 0.1882
Onchocerca volvulus 0.0012 0.0259 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0259 0.0309
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7117 0.8442
Schistosoma mansoni cytochrome P450 0.0017 0.1038 0.08
Trypanosoma brucei cytochrome P450, putative 0.0028 0.2724 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.2724 0.3035
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7117 0.7041
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0259 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0259 0.0309
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7117 0.7041
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.2724 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Brugia malayi cytochrome P450 0.0017 0.1038 0.0959
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0259 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0259 0.0309
Brugia malayi Cytochrome P450 family protein 0.0063 0.8383 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7117 0.7041
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7117 0.7041
Echinococcus multilocularis 0.0017 0.1038 0.08
Mycobacterium leprae putative cytochrome p450 0.0017 0.1038 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.8383 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0259 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.1038 0.08
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7117 0.849
Loa Loa (eye worm) hypothetical protein 0.0012 0.0259 0.0309
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0259 0.0309
Brugia malayi Cytochrome P450 family protein 0.0017 0.1038 0.0959
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.2724 0.325
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0259 0.0309
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.1038 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0259 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7117 0.7041
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 1

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-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.77827941 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
AC50 (functional) = 8.912509381 uM 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) = 15.84893192 uM 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) = 15.84893192 uM 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
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.8078 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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