iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1742

Identifiers

  • Canonical SMILES: 
    O[C@@](C1CCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1
  • IUPAC name: 
    4-(3-{4-[cyclobutyl(hydroxy)benzyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C26H32N2O2/c27-20-21-10-12-25(13-11-21)30-19-5-16-28-17-14-24(15-18-28)26(29,23-8-4-9-23)22-6-2-1-3-7-22/h1-3,6-7,10-13,23-24,29H,4-5,8-9,14-19H2/t26-/m0/s1
  • InChiKey: 
    WNMLKDFEBXLYRH-SANMLTNESA-N

External links


168317745
CHEMBL3126184

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.25 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.46
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 10 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.6383 Tramadol DB00193
0.6322 Trihexyphenidyl DB00376
0.6322 Cycrimine DB00942
0.6196 Venlafaxine DB00285
0.6136 Procyclidine DB00387
0.6092 Tridihexethyl DB00505
0.6055 KH064 DB04287
0.6000 Quifenadine DB13713
0.5914 Nisoxetine DB09186
0.5833 (R)-Fluoxetine DB08472
0.5833 (S)-Fluoxetine DB08544
0.5833 Fluoxetine DB00472
0.5814 Diphenidol DB01231
0.5752 Nebivolol DB04861
0.5745 Atomoxetine DB00289