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CHEMBL4539054

compound 13 in Zhao et al. 2021 and compound 40c in Zhao et al 2022 IC50 32 nM

General

Type : Indazole

Chemical_Nomenclature : 2-(2-methylphenoxy)-N-(2-propan-2-ylindazol-6-yl)acetamide

Canonical SMILES : CC1=CC=CC=C1OCC(=O)NC2=CC3=NN(C=C3C=C2)C(C)C

InChI : InChI=1S\/C19H21N3O2\/c1-13(2)22-11-15-8-9-16(10-17(15)21-22)20-19(23)12-24-18-7-5-4-6-14(18)3\/h4-11,13H,12H2,1-3H3,(H,20,23)

InChIKey : NQFZYDJFQTYCQO-UHFFFAOYSA-N

Other name(s) : Compound 13,compound 40c

---

MW : 323.4

Formula : C19H21N3O2

CAS_number :

PubChem : 155549666

UniChem : NQFZYDJFQTYCQO-UHFFFAOYSA-N

Target

Families : CHEMBL4539054 ligand of proteins in family
Pectinacetylesterase-Notum

Protein :
human-NOTUM

References (3)

1. Structural Analysis and Development of Notum Fragment Screening Hits

Title : Structural Analysis and Development of Notum Fragment Screening Hits - Zhao_2022_ACS.Chem.Neurosci_13_2060

Author(s) : Zhao Y , Mahy W , Willis NJ , Woodward HL , Steadman D , Bayle ED , Atkinson BN , Sipthorp J , Vecchia L , Ruza RR , Harlos K , Jeganathan F , Constantinou S , Costa A , Kjaer S , Bictash M , Salinas PC , Whiting P , Vincent JP , Fish PV , Jones EY

Ref : ACS Chem Neurosci , 13 :2060 , 2022

Abstract : Zhao_2022_ACS.Chem.Neurosci_13_2060

ESTHER : Zhao_2022_ACS.Chem.Neurosci_13_2060

PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060

PubMedID: 35731924

Gene_locus related to this paper: human-NOTUM

2. Small-molecule inhibitors of carboxylesterase Notum

Title : Small-molecule inhibitors of carboxylesterase Notum - Zhao_2021_Future.Med.Chem__

Author(s) : Zhao Y , Jolly S , Benvegnu S , Jones EY , Fish PV

Ref : Future Med Chem , : , 2021

Abstract : Zhao_2021_Future.Med.Chem__

ESTHER : Zhao_2021_Future.Med.Chem__

PubMedSearch : Zhao_2021_Future.Med.Chem__

PubMedID: 33882714

Gene_locus related to this paper: human-NOTUM

3. Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen

Title : Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen - Atkinson_2019_Medchemcomm_10_1361

Author(s) : Atkinson BN , Steadman D , Zhao YG , Sipthorp J , Vecchia L , Ruza RR , Jeganathan F , Lines G , Frew S , Monaghan A , Kjaer S , Bictash M , Jones Y , Fish PV , Zhao Y , Jones EY

Ref : Medchemcomm , 10 :1361 , 2019

Abstract : Atkinson_2019_Medchemcomm_10_1361

ESTHER : Atkinson_2019_Medchemcomm_10_1361

PubMedSearch : Atkinson_2019_Medchemcomm_10_1361

PubMedID: 31534655

Gene_locus related to this paper: human-NOTUM

Array
(
    [id] => 2439
    [inhibitor] => CHEMBL4539054
    [type] => Array
        (
            [0] => Indazole
        )

    [other_name] => Array
        (
            [0] => Compound 13
            [1] => compound 40c
        )

    [chemical_nomenclature] => 2-(2-methylphenoxy)-N-(2-propan-2-ylindazol-6-yl)acetamide
    [formula] => C19H21N3O2
    [cas_number] => 
    [mw] => 323.4
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Atkinson_2019_Medchemcomm_10_1361 || Zhao_2021_Future.Med.Chem__ || Zhao_2022_ACS.Chem.Neurosci_13_2060
    [comment] => compound 13 in Zhao et al. 2021 and compound 40c in  Zhao et al 2022 IC50 32 nM
    [gene_locus] => human-NOTUM
    [kin_inhibitor] => 
    [cid] => 155549666
    [family] => Pectinacetylesterase-Notum
    [inchikey] => NQFZYDJFQTYCQO-UHFFFAOYSA-N
    [canonicalsmiles] => CC1=CC=CC=C1OCC(=O)NC2=CC3=NN(C=C3C=C2)C(C)C
    [inchi] => InChI=1S\/C19H21N3O2\/c1-13(2)22-11-15-8-9-16(10-17(15)21-22)20-19(23)12-24-18-7-5-4-6-14(18)3\/h4-11,13H,12H2,1-3H3,(H,20,23)
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)