iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1747

Identifiers

  • Canonical SMILES: 
    O[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1cccc(F)c1
  • IUPAC name: 
    4-(3-{4-[cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m0/s1
  • InChiKey: 
    FTSMDZBUBLYVKI-MHZLTWQESA-N

External links


168317751
CHEMBL3126188
2S9

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-4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.71 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 436.25 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.05
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-4 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.71
Ta Structure Name Drugbank ID
0.6348 Nebivolol DB04861
0.6000 Cycrimine DB00942
0.5922 Tramadol DB00193
0.5833 Trihexyphenidyl DB00376
0.5833 Procyclidine DB00387
0.5743 Venlafaxine DB00285
0.5678 KH064 DB04287
0.5625 Ronacaleret DB05255
0.5625 Tridihexethyl DB00505
0.5400 Quifenadine DB13713
0.5378 Ansofaxine DB15052
0.5340 Nisoxetine DB09186
0.5328 Paroxetine DB00715
0.5312 Aliskiren DB09026
0.5283 (R)-Fluoxetine DB08472