iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2428

Identifiers

  • Canonical SMILES: 
    Cc1cc2nccc(-c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N3CCNCC3)c2s1
  • IUPAC name: 
    1-[(2R)-5-chloro-7-{2-methylthieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine
  • InChi: 
    InChI=1S/C21H20ClN3O2S/c1-12-8-17-20(28-12)15(2-3-24-17)16-11-14(22)9-13-10-18(27-19(13)16)21(26)25-6-4-23-5-7-25/h2-3,8-9,11,18,23H,4-7,10H2,1H3/t18-/m1/s1
  • InChiKey: 
    KJLOQQLOFNVZKL-GOSISDBHSA-N

External links


156018892
CHEMBL4643218
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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 6.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 413.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 3.59
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 11 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.89
Ta Structure Name Drugbank ID
0.4550 Ertiprotafib DB06521
0.4435 Aminocandin DB05128
0.4279 Ulimorelin DB12128
0.4245 Anidulafungin DB00362
0.4177 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.4170 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4167 Proglumetacin DB13527
0.4160 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4142 PF-00356231 DB03367
0.4122 Sitravatinib DB15036
0.4118 Glesatinib DB06302
0.4110 Teverelix DB05624
0.4052 GW-559090 DB06508
0.4050 Abarelix DB00106
0.4049 MAX-40279 DB15191