iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2438

Identifiers

  • Canonical SMILES: 
    Cn1nc2CCNCc2c1[C@H]1Cc2cc(Cl)cc(c2O1)-c1ccnc2cc(CN3C(=O)CCC3=O)sc12
  • IUPAC name: 
    1-({7-[(2R)-5-chloro-2-{2-methyl-2H,4H,5H,6H,7H-pyrazolo[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/C27H24ClN5O3S/c1-32-25(19-12-29-6-5-20(19)31-32)22-9-14-8-15(28)10-18(26(14)36-22)17-4-7-30-21-11-16(37-27(17)21)13-33-23(34)2-3-24(33)35/h4,7-8,10-11,22,29H,2-3,5-6,9,12-13H2,1H3/t22-/m1/s1
  • InChiKey: 
    PPORELYPKPTZHG-JOCHJYFZSA-N

External links


156020731
CHEMBL4648116

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 8.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 533.13 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 3.02
TPSA 93.93
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 21 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 8.96
Ta Structure Name Drugbank ID
0.4049 Glesatinib DB06302
0.4038 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.4038 Velpatasvir DB11613
0.4006 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.3960 PF-00356231 DB03367
0.3930 MK-0893 DB12044
0.3895 Sitravatinib DB15036
0.3873 SP4160 DB02555
0.3827 PF-05175157 DB12096
0.3822 Meclinertant DB06455
0.3820 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3810 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.3791 Samatasvir DB12660
0.3786 Parsaclisib DB14867
0.3785 Vancomycin DB00512