iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1331

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)[C@@H]1C2=C(N=c3s\c(=C/c4ccc(o4)-c4cc(C(O)=O)ccc4C)c(=O)n13)c1ccccc1CC2
  • InChi: 
    InChI=1S/C34H26N2O5S/c1-19-7-8-22(33(38)39)17-27(19)28-16-14-24(41-28)18-29-32(37)36-31(21-9-12-23(40-2)13-10-21)26-15-11-20-5-3-4-6-25(20)30(26)35-34(36)42-29/h3-10,12-14,16-18,31H,11,15H2,1-2H3,(H,38,39)/b29-18-/t31-/m1/s1
  • InChiKey: 
    MWEMCUVTSAVODL-IMUCPKNRSA-N

External links


98468672
20190372

External search

Bibliography (1)

Publication Name
Feng Y, Ding X, Chen T, Chen L, Liu F, Jia X, Luo X, Shen X, Chen K, Jiang H, Wang H, Liu H, Liu D. . Design, synthesis, and interaction study of quinazoline-2(1H)-thione derivatives as novel potential Bcl-xL inhibitors. Journal of medicinal chemistry. 12h

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.16 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 574.16 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 6.14
TPSA 92.34
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20405848 12h BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
20405848 12h MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.73
20405848 12h B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.16
Ta Structure Name Drugbank ID
0.3514 Thiostrepton DB11467
0.3443 Rifalazil DB04934
0.3328 Vintafolide DB05168
0.3194 C-1027 Aromatized chromophore DB03933
0.3186 OTL-38 DB15413
0.3168 Lurbinectedin DB12674
0.3152 N-Methylmesoporphyrin Containing Copper DB02188
0.3149 Micafungin DB01141
0.3122 Trabectedin DB05109
0.3111 TMC-647055 DB11822
0.3090 Faldaprevir DB11808
0.3087 Ciluprevir DB05868
0.3080 PF-06751979 DB15105
0.3064 EC-17 DB12559
0.3058 Relugolix DB11853