iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1749

Identifiers

  • Canonical SMILES: 
    O[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1cccc(Cl)c1
  • IUPAC name: 
    4-(3-{4-[(3-chlorophenyl)(cyclopentyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C27H33ClN2O2/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: 
    DRGVYVUPPVUATJ-MHZLTWQESA-N

External links


168317749
CHEMBL3126190

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. 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.65 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 452.22 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.51
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 15 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.65
Ta Structure Name Drugbank ID
0.6168 NS-2359 DB05805
0.5946 Tesofensine DB06156
0.5816 Cycrimine DB00942
0.5755 Tramadol DB00193
0.5657 Trihexyphenidyl DB00376
0.5577 Venlafaxine DB00285
0.5537 KH064 DB04287
0.5500 Procyclidine DB00387
0.5454 Tridihexethyl DB00505
0.5246 Ansofaxine DB15052
0.5243 Quifenadine DB13713
0.5192 Pitolisant DB11642
0.5191 Aliskiren DB09026
0.5189 Nisoxetine DB09186
0.5164 NPS-2143 DB05695