iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2427

Identifiers

  • Canonical SMILES: 
    Clc1cc2C[C@@H](Oc2c(c1)-c1ccnc2ccsc12)C(=O)N1CCNCC1
  • IUPAC name: 
    1-[(2R)-5-chloro-7-{thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine
  • InChi: 
    InChI=1S/C20H18ClN3O2S/c21-13-9-12-10-17(20(25)24-6-4-22-5-7-24)26-18(12)15(11-13)14-1-3-23-16-2-8-27-19(14)16/h1-3,8-9,11,17,22H,4-7,10H2/t17-/m1/s1
  • InChiKey: 
    SSIWAASKJNDWDE-QGZVFWFLSA-N

External links


156013784
CHEMBL4636266
R44

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 7.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 399.08 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.95
TPSA 59.04
RB 2
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 10 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.05
Ta Structure Name Drugbank ID
0.4546 Aminocandin DB05128
0.4466 Ulimorelin DB12128
0.4346 Anidulafungin DB00362
0.4338 Ertiprotafib DB06521
0.4279 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4254 Proglumetacin DB13527
0.4215 GW-559090 DB06508
0.4210 Teverelix DB05624
0.4196 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4174 AZD-4818 DB12002
0.4152 AZD-0328 DB12145
0.4146 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.4145 Abarelix DB00106
0.4120 Cetrorelix DB00050
0.4108 Edratide DB15272