iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2424

Identifiers

  • Canonical SMILES: 
    Nc1cc(ccn1)-c1cc(Cl)cc2CC(Oc12)C(=O)N1CCNCC1
  • IUPAC name: 
    4-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-amine
  • InChi: 
    InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)
  • InChiKey: 
    JGHCITCCEQEXTL-UHFFFAOYSA-N

External links


156016407
CHEMBL4641424
R41

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 5.25 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 358.12 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 1.45
TPSA 85.06
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 7 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.25
Ta Structure Name Drugbank ID
0.4722 Ulimorelin DB12128
0.4686 Tiropramide DB13091
0.4574 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4564 AZD-0328 DB12145
0.4434 AZD-4818 DB12002
0.4416 GW-559090 DB06508
0.4406 Teverelix DB05624
0.4352 Sarizotan DB06454
0.4300 Cetrorelix DB00050
0.4292 Aminocandin DB05128
0.4279 Anidulafungin DB00362
0.4272 Taranabant DB06624
0.4259 OTX-008 DB13123
0.4242 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4238 Ozarelix DB12581