iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2448

Identifiers

  • Canonical SMILES: 
    C[C@H]1CNCC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc12
  • IUPAC name: 
    3-{[7-(5-chloro-3-methyl-2-{[(3S,4R)-3-methylpiperidin-4-yl]oxy}phenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
  • InChi: 
    InChI=1S/C27H26ClF3N4O3S/c1-15-9-17(28)10-20(24(15)38-22-4-6-32-12-16(22)2)19-3-7-33-21-11-18(39-25(19)21)13-35-23(36)5-8-34(26(35)37)14-27(29,30)31/h3,5,7-11,16,22,32H,4,6,12-14H2,1-2H3/t16-,22+/m0/s1
  • InChiKey: 
    AAWWECJHPHXAGX-KSFYIVLOSA-N

External links


138610213
CHEMBL4649132

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 9.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 578.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.18
TPSA 79.35
RB 7
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.0c00245 31 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 9.59
10.1021/acs.jmedchem.0c00245 31 UBP7
Q93009 		UBB
P0CG47 		Cellular assay p53-luciferase RKO pEC50 (half maximal effective concentration, -log10) 7.38
Ta Structure Name Drugbank ID
0.4676 BMS-830216 DB14787
0.4546 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one DB07628
0.4437 MAX-40279 DB15191
0.4240 Dasabuvir DB09183
0.4179 {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID DB07093
0.4024 Sufugolix DB06494
0.4015 BMS-903452 DB11773
0.3994 Relugolix DB11853
0.3993 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.3984 MK-0249 DB11910
0.3971 ATX-914 DB12673
0.3965 CRS-3123 DB12262
0.3945 Glesatinib DB06302
0.3943 Sitravatinib DB15036
0.3883 Rilematovir DB15672