iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1744

Identifiers

  • Canonical SMILES: 
    O[C@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1
  • IUPAC name: 
    4-(3-{4-[(R)-cyclopentyl(hydroxy)benzyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m1/s1
  • InChiKey: 
    QBITUTDDFZQXDO-HHHXNRCGSA-N

External links


49791890
CHEMBL3126187
2S6

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-3R

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 3 0 0

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 418.26 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.91
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 2 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
24472025 MIV-3R MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.57
24472025 MIV-3R MEN1
O00255
Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 6.55
24472025 MIV-3R MEN1
O00255
Cellular assay cellular viability MLL-AF9 MLL-AF9 pEC50 (half maximal effective concentration, -log10) 5.39
24472025 MIV-3R MEN1
O00255
Cellular assay cellular viability MV4-11 MV4-11 pEC50 (half maximal effective concentration, -log10) 5.43
24472025 MIV-3R MEN1
O00255
Cellular assay cellular viability MOLM-13 MOLM-13 pEC50 (half maximal effective concentration, -log10) 5.13
Ta Structure Name Drugbank ID
0.6628 Cycrimine DB00942
0.6489 Tramadol DB00193
0.6437 Trihexyphenidyl DB00376
0.6304 Venlafaxine DB00285
0.6250 Procyclidine DB00387
0.6207 Tridihexethyl DB00505
0.6147 KH064 DB04287
0.5934 Quifenadine DB13713
0.5851 Nisoxetine DB09186
0.5818 Ansofaxine DB15052
0.5773 (R)-Fluoxetine DB08472
0.5773 (S)-Fluoxetine DB08544
0.5773 Fluoxetine DB00472
0.5747 Diphenidol DB01231
0.5714 Aliskiren DB09026