iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1740

Identifiers

  • Canonical SMILES: 
    O[C@](C1CC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1
  • IUPAC name: 
    4-(3-{4-[cyclopropyl(hydroxy)benzyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C25H30N2O2/c26-19-20-7-11-24(12-8-20)29-18-4-15-27-16-13-23(14-17-27)25(28,22-9-10-22)21-5-2-1-3-6-21/h1-3,5-8,11-12,22-23,28H,4,9-10,13-18H2/t25-/m1/s1
  • InChiKey: 
    SZRJACHFBPNVHW-RUZDIDTESA-N

External links


168317753
CHEMBL3126182

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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 4.95 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 390.23 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.02
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 8 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.95
Ta Structure Name Drugbank ID
0.6170 Tramadol DB00193
0.6129 (R)-Fluoxetine DB08472
0.6129 (S)-Fluoxetine DB08544
0.6129 Fluoxetine DB00472
0.6092 Trihexyphenidyl DB00376
0.6092 Cycrimine DB00942
0.6044 Nisoxetine DB09186
0.5978 Seproxetine DB06731
0.5978 Venlafaxine DB00285
0.5955 Quifenadine DB13713
0.5952 Diphenidol DB01231
0.5909 Procyclidine DB00387
0.5872 KH064 DB04287
0.5870 Atomoxetine DB00289
0.5862 Tridihexethyl DB00505