iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2430

Identifiers

  • Canonical SMILES: 
    OC1(COC1)c1cc2nccc(-c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N3CCNCC3)c2s1
  • 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}oxetan-3-ol
  • InChi: 
    InChI=1S/C23H22ClN3O4S/c24-14-7-13-8-18(22(28)27-5-3-25-4-6-27)31-20(13)16(9-14)15-1-2-26-17-10-19(32-21(15)17)23(29)11-30-12-23/h1-2,7,9-10,18,25,29H,3-6,8,11-12H2/t18-/m1/s1
  • InChiKey: 
    DGJJTXHQKRHFGA-GOSISDBHSA-N

External links


156019926
CHEMBL4645724

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 7.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 471.10 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.08
TPSA 88.50
RB 3
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 13 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.14
Ta Structure Name Drugbank ID
0.4419 Aminocandin DB05128
0.4406 Anidulafungin DB00362
0.4286 Ertiprotafib DB06521
0.4227 Micafungin DB01141
0.4214 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4122 Proglumetacin DB13527
0.4000 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.3994 Glesatinib DB06302
0.3994 Sitravatinib DB15036
0.3982 Desvancosaminyl vancomycin DB04529
0.3971 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.3955 Labradimil DB06549
0.3942 Vancomycin DB00512
0.3933 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.3931 PF-00356231 DB03367