iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2431

Identifiers

  • Canonical SMILES: 
    OCC(O)(CCl)c1cc2nccc(-c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N3CCNCC3)c2s1
  • IUPAC name: 
    3-chloro-2-{7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}propane-1,2-diol
  • InChi: 
    InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23?/m1/s1
  • InChiKey: 
    QPYNPPDGRISUAE-FKSKYRLFSA-N

External links


156021670
CHEMBL4646914
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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 8.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.08 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.27
TPSA 99.50
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.0c00245 14 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.4368 Aminocandin DB05128
0.4356 Anidulafungin DB00362
0.4188 Micafungin DB01141
0.4177 Ertiprotafib DB06521
0.4170 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4080 Proglumetacin DB13527
0.4000 Glesatinib DB06302
0.4000 Sitravatinib DB15036
0.3952 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.3927 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.3917 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3911 Labradimil DB06549
0.3907 Desvancosaminyl vancomycin DB04529
0.3902 Vedroprevir DB12037
0.3889 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189