iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1750

Identifiers

  • Canonical SMILES: 
    O[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccn1
  • IUPAC name: 
    4-(3-{4-[cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1
  • InChiKey: 
    CXFJNJZPBYIKCK-SANMLTNESA-N

External links


71777739
CHEMBL3126201
2S7

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-5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.26 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.07
TPSA 69.38
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-5 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.6200 Dianicline DB12125
0.5390 Hydroquinine DB13718
0.5390 Hydroquinidine DB15300
0.5067 Quinine DB00468
0.5067 Quinidine DB00908
0.5034 SCH-486757 DB12782
0.4967 Bepotastine DB04890
0.4960 Tramadol DB00193
0.4957 Cycrimine DB00942
0.4857 KH064 DB04287
0.4830 Trihexyphenidyl DB00376
0.4817 GDC-0425 DB14791
0.4804 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4798 Oliceridine DB14881
0.4797 Quinisocaine DB13683