iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1739

Identifiers

  • Canonical SMILES: 
    CCCC[C@@](O)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1
  • IUPAC name: 
    4-{3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy}benzonitrile
  • InChi: 
    InChI=1S/C26H34N2O2/c1-2-3-16-26(29,23-8-5-4-6-9-23)24-14-18-28(19-15-24)17-7-20-30-25-12-10-22(21-27)11-13-25/h4-6,8-13,24,29H,2-3,7,14-20H2,1H3/t26-/m0/s1
  • InChiKey: 
    JJAPANZDGHTBJO-SANMLTNESA-N

External links


168317754
CHEMBL3126181

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 4.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.26 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.01
TPSA 56.49
RB 10
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 7 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.82
Ta Structure Name Drugbank ID
0.6452 Tramadol DB00193
0.6395 Trihexyphenidyl DB00376
0.6395 Cycrimine DB00942
0.6264 Venlafaxine DB00285
0.6207 Procyclidine DB00387
0.6163 Tridihexethyl DB00505
0.6111 KH064 DB04287
0.6067 Quifenadine DB13713
0.5978 Nisoxetine DB09186
0.5895 (R)-Fluoxetine DB08472
0.5895 (S)-Fluoxetine DB08544
0.5895 Fluoxetine DB00472
0.5882 Diphenidol DB01231
0.5806 Atomoxetine DB00289
0.5804 Nebivolol DB04861