iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2451

Identifiers

  • Canonical SMILES: 
    Cc1cc(Cl)cc(c1CC1CCCNC1)-c1ccnc2cc(CN3C(=O)C4C(C3=O)C4(C)C)sc12
  • IUPAC name: 
    3-[(7-{5-chloro-3-methyl-2-[(piperidin-3-yl)methyl]phenyl}thieno[3,2-b]pyridin-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
  • InChi: 
    InChI=1S/C28H30ClN3O2S/c1-15-9-17(29)11-21(20(15)10-16-5-4-7-30-13-16)19-6-8-31-22-12-18(35-25(19)22)14-32-26(33)23-24(27(32)34)28(23,2)3/h6,8-9,11-12,16,23-24,30H,4-5,7,10,13-14H2,1-3H3
  • InChiKey: 
    XXQHINVMIVHNET-UHFFFAOYSA-N

External links


156018246
CHEMBL4643112

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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 8.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.17 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.29
TPSA 66.88
RB 5
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 34 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 8.89
10.1021/acs.jmedchem.0c00245 34 UBP7
Q93009 		UBB
P0CG47 		Cellular assay p53-luciferase RKO pEC50 (half maximal effective concentration, -log10) 6.89
Ta Structure Name Drugbank ID
0.5236 PF-00356231 DB03367
0.4737 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.4574 Ibodutant DB12042
0.4569 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07200
0.4565 ABC-294640 DB12764
0.4537 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4299 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE DB08174
0.4272 Encenicline DB11726
0.4202 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.4200 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07199
0.4148 RO-5028442 DB12721
0.4133 Pumosetrag DB12402
0.4091 SR-9011 DB14014
0.4018 Oliceridine DB14881
0.4000 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235