iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1748

Identifiers

  • Canonical SMILES: 
    O[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1cc(F)cc(F)c1
  • IUPAC name: 
    4-(3-{4-[cyclopentyl(3,5-difluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C27H32F2N2O2/c28-24-16-23(17-25(29)18-24)27(32,21-4-1-2-5-21)22-10-13-31(14-11-22)12-3-15-33-26-8-6-20(19-30)7-9-26/h6-9,16-18,21-22,32H,1-5,10-15H2/t27-/m0/s1
  • InChiKey: 
    OAOHJPWUVQFOCX-MHZLTWQESA-N

External links


168317750
CHEMBL3126189

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 454.24 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.19
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 14 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.36
Ta Structure Name Drugbank ID
0.6239 Nebivolol DB04861
0.5876 Cycrimine DB00942
0.5810 Tramadol DB00193
0.5714 Trihexyphenidyl DB00376
0.5714 Procyclidine DB00387
0.5631 Venlafaxine DB00285
0.5583 KH064 DB04287
0.5538 Ronacaleret DB05255
0.5510 Tridihexethyl DB00505
0.5294 Quifenadine DB13713
0.5289 Ansofaxine DB15052
0.5242 Paroxetine DB00715
0.5238 Nisoxetine DB09186
0.5231 Aliskiren DB09026
0.5188 Edivoxetine DB09184