iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2454

Identifiers

  • Canonical SMILES: 
    C[C@H]1CNC[C@H](C)N1Cc1c(C)cc(Cl)cc1-c1ccnc2cc(CN3C(=O)CCC3=O)sc12
  • IUPAC name: 
    1-{[7-(5-chloro-2-{[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
  • InChi: 
    InChI=1S/C26H29ClN4O2S/c1-15-8-18(27)9-21(22(15)14-30-16(2)11-28-12-17(30)3)20-6-7-29-23-10-19(34-26(20)23)13-31-24(32)4-5-25(31)33/h6-10,16-17,28H,4-5,11-14H2,1-3H3/t16-,17-/m0/s1
  • InChiKey: 
    ZPKJNNBGFQUARW-IRXDYDNUSA-N

External links


146445360
CHEMBL4638458

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. 37

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
USP7 / Ubiquitin 9.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 496.17 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.13
TPSA 70.12
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.0c00245 37 UBP7
Q93009 		UBB
P0CG47 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 9.49
10.1021/acs.jmedchem.0c00245 37 UBP7
Q93009 		UBB
P0CG47 		Cellular assay p53-luciferase RKO pEC50 (half maximal effective concentration, -log10) 7.22
Ta Structure Name Drugbank ID
0.5322 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.4906 PF-00356231 DB03367
0.4718 Encenicline DB11726
0.4533 Pumosetrag DB12402
0.4507 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE DB08174
0.4384 GLPG-0974 DB15406
0.4324 Ibodutant DB12042
0.4321 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE DB07261
0.4146 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide DB07875
0.4118 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide DB07872
0.4102 RPR131247 DB02744
0.4095 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE DB08173
0.4064 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one DB07430
0.4043 Sitravatinib DB15036
0.4041 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE DB08143