iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1737

Identifiers

  • Canonical SMILES: 
    O[C@@H](COc1ccc(cc1)C#N)CN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
  • IUPAC name: 
    4-{2-hydroxy-3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]propoxy}benzonitrile
  • InChi: 
    InChI=1S/C28H30N2O3/c29-19-22-11-13-27(14-12-22)33-21-26(31)20-30-17-15-25(16-18-30)28(32,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25-26,31-32H,15-18,20-21H2/t26-/m1/s1
  • InChiKey: 
    FUXZYKBZWQNXAX-AREMUKBSSA-N

External links


2517991
CHEMBL1438422

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-1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 4.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 442.23 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.13
TPSA 76.72
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-1 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.6136 Diphenidol DB01231
0.6061 Esmolol DB00187
0.6000 Nebivolol DB04861
0.6000 Terfenadine DB00342
0.5941 Penbutolol DB01359
0.5895 Ifenprodil DB08954
0.5851 Metoprolol DB00264
0.5800 Umeclidinium DB09076
0.5644 Levobetaxolol DB09351
0.5644 Betaxolol DB00195
0.5625 Quifenadine DB13713
0.5614 NPS-2143 DB05695
0.5604 Pridinol DB13642
0.5593 Esreboxetine DB12395
0.5593 Reboxetine DB00234