iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2437

Identifiers

  • Canonical SMILES: 
    Clc1cc2C[C@@H](Oc2c(c1)-c1ccnc2cc(CN3C(=O)CCC3=O)sc12)c1onc2CCNCc12
  • IUPAC name: 
    1-({7-[(2R)-5-chloro-2-{4H,5H,6H,7H-[1,2]oxazolo[4,3-c]pyridin-3-yl}-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
  • InChi: 
    InChI=1S/C26H21ClN4O4S/c27-14-7-13-8-21(25-18-11-28-5-4-19(18)30-35-25)34-24(13)17(9-14)16-3-6-29-20-10-15(36-26(16)20)12-31-22(32)1-2-23(31)33/h3,6-7,9-10,21,28H,1-2,4-5,8,11-12H2/t21-/m1/s1
  • InChiKey: 
    BNCPGZNISCICGU-OAQYLSRUSA-N

External links


156018073
CHEMBL4643330

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 9.42 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 520.10 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 2.96
TPSA 102.14
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 20 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 9.42
Ta Structure Name Drugbank ID
0.3995 Micafungin DB01141
0.3967 Cilofexor DB15168
0.3838 Glesatinib DB06302
0.3790 Velpatasvir DB11613
0.3746 PX-102 DB15416
0.3738 Ruzasvir DB11713
0.3715 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.3711 PF-00356231 DB03367
0.3707 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.3686 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.3625 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.3624 Samatasvir DB12660
0.3569 Basmisanil DB11877
0.3543 Sitravatinib DB15036
0.3526 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE DB07629