iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2429

Identifiers

  • Canonical SMILES: 
    OCc1cc2nccc(-c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N3CCNCC3)c2s1
  • IUPAC name: 
    {7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methanol
  • InChi: 
    InChI=1S/C21H20ClN3O3S/c22-13-7-12-8-18(21(27)25-5-3-23-4-6-25)28-19(12)16(9-13)15-1-2-24-17-10-14(11-26)29-20(15)17/h1-2,7,9-10,18,23,26H,3-6,8,11H2/t18-/m1/s1
  • InChiKey: 
    YCGQVRKPSRARFT-GOSISDBHSA-N

External links


156018905
CHEMBL4643800
R4J

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 7.37 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 429.09 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 2.31
TPSA 79.27
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 12 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.37
Ta Structure Name Drugbank ID
0.4453 Aminocandin DB05128
0.4440 Anidulafungin DB00362
0.4378 Ertiprotafib DB06521
0.4291 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4199 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4156 Micafungin DB01141
0.4140 Proglumetacin DB13527
0.4113 PF-00356231 DB03367
0.4111 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4098 Sitravatinib DB15036
0.4095 Glesatinib DB06302
0.4093 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.4075 MAX-40279 DB15191
0.4053 Ulimorelin DB12128
0.4024 Teverelix DB05624