iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2432

Identifiers

  • Canonical SMILES: 
    Clc1cc2C[C@@H](Oc2c(c1)-c1ccnc2cc(Cn3cnccc3=O)sc12)C(=O)N1CCNCC1
  • IUPAC name: 
    3-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-3,4-dihydropyrimidin-4-one
  • InChi: 
    InChI=1S/C25H22ClN5O3S/c26-16-9-15-10-21(25(33)30-7-5-27-6-8-30)34-23(15)19(11-16)18-1-4-29-20-12-17(35-24(18)20)13-31-14-28-3-2-22(31)32/h1-4,9,11-12,14,21,27H,5-8,10,13H2/t21-/m1/s1
  • InChiKey: 
    SFXAEXHJQAFFCR-OAQYLSRUSA-N

External links


156009874
CHEMBL4633562

External search

Bibliography (1)

Publication Name
Leger Paul R., Hu Dennis X., Biannic Berenger, Bui Minna, Han Xinping, Karbarz Emily, Maung Jack, Okano Akinori, Osipov Maksim, Shibuya Grant M., Young Kyle, Higgs Christopher, Abraham Betty, Bradford Delia, Cho Cynthia, Colas Christophe, Jacobson Scott, Ohol Yamini M., Pookot Deepa, Rana Payal, Sanchez Jerick, Shah Niket, Sun Michael, Wong Steve, Brockstedt Dirk G., Kassner Paul D., Schwarz Jacob B., Wustrow David J.. . Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity Journal of Medicinal Chemistry. 15

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 7.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.11 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 2.49
TPSA 91.71
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.0c00245 15 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.57
Ta Structure Name Drugbank ID
0.4258 MAX-40279 DB15191
0.4254 BMS-830216 DB14787
0.4095 Glesatinib DB06302
0.4091 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one DB07628
0.4078 Parsaclisib DB14867
0.4059 PF-00356231 DB03367
0.4023 Ertiprotafib DB06521
0.4012 Sitravatinib DB15036
0.4007 Aminocandin DB05128
0.4000 Desvancosaminyl vancomycin DB04529
0.3993 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.3974 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.3961 Vancomycin DB00512
0.3957 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.3910 Proglumetacin DB13527