iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2426

Identifiers

  • Canonical SMILES: 
    Clc1cc2C[C@@H](Oc2c(c1)-c1ccnc2[nH]ccc12)C(=O)N1CCNCC1
  • IUPAC name: 
    1-[(2R)-5-chloro-7-{1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine
  • InChi: 
    InChI=1S/C20H19ClN4O2/c21-13-9-12-10-17(20(26)25-7-5-22-6-8-25)27-18(12)16(11-13)14-1-3-23-19-15(14)2-4-24-19/h1-4,9,11,17,22H,5-8,10H2,(H,23,24)/t17-/m1/s1
  • InChiKey: 
    HOYXFXCLPCBVPO-QGZVFWFLSA-N

External links


156015131
CHEMBL4641037

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 6.35 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 382.12 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 2.15
TPSA 74.83
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 9 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.35
Ta Structure Name Drugbank ID
0.4742 Tepoxalin DB11466
0.4641 Tiropramide DB13091
0.4599 Ulimorelin DB12128
0.4536 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4516 Anidulafungin DB00362
0.4465 Aminocandin DB05128
0.4461 CRA_17312 DB02084
0.4444 Teverelix DB05624
0.4402 AZD-4818 DB12002
0.4402 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4384 AZD-0328 DB12145
0.4350 N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide DB04525
0.4340 Cetrorelix DB00050
0.4330 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4325 SP4160 DB02555