iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1738

Identifiers

  • Canonical SMILES: 
    OC(C1CCN(CCCOc2ccc(cc2)C#N)CC1)(c1ccccc1)c1ccccc1
  • IUPAC name: 
    4-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]propoxy}benzonitrile
  • InChi: 
    InChI=1S/C28H30N2O2/c29-22-23-12-14-27(15-13-23)32-21-7-18-30-19-16-26(17-20-30)28(31,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,26,31H,7,16-21H2
  • InChiKey: 
    PFDYBDSSCPZQSF-UHFFFAOYSA-N

External links


44543700
CHEMBL3126202

External search

Bibliography (1)

Publication Name
He S, Senter TJ, Pollock J, Han C, Upadhyay SK, Purohit T, Gogliotti RD, Lindsley CW, Cierpicki T, Stauffer SR, Grembecka J. . High-affinity small-molecule inhibitors of the menin-mixed lineage leukemia (MLL) interaction closely mimic a natural protein-protein interaction. Journal of medicinal chemistry. MIV-2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 4.97 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 426.23 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.82
TPSA 56.49
RB 8
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
24472025 MIV-2 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.97
Ta Structure Name Drugbank ID
0.6750 Diphenidol DB01231
0.6585 Terfenadine DB00342
0.6145 Pridinol DB13642
0.6136 Quifenadine DB13713
0.6044 Nisoxetine DB09186
0.5957 (R)-Fluoxetine DB08472
0.5957 (S)-Fluoxetine DB08544
0.5957 Fluoxetine DB00472
0.5870 Atomoxetine DB00289
0.5870 Fexofenadine DB00950
0.5806 Seproxetine DB06731
0.5773 Dyclonine DB00645
0.5714 Ifenprodil DB08954
0.5670 Tramadol DB00193
0.5625 Umeclidinium DB09076