iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1753

Identifiers

  • Canonical SMILES: 
    O[C@](C1CCN(CCCOc2ccc(cc2)C#N)CC1)(c1cccc(F)c1)c1ccccn1
  • IUPAC name: 
    4-(3-{4-[(R)-(3-fluorophenyl)(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2/t27-/m1/s1
  • InChiKey: 
    YLADDJNCJBCBJE-HHHXNRCGSA-N

External links


71777738
CHEMBL3126194

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. 18R

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 7.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 445.22 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.13
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 18R MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.05
Ta Structure Name Drugbank ID
0.5583 Dianicline DB12125
0.5385 Bepotastine DB04890
0.4856 Mibefradil DB01388
0.4776 Bisacodyl DB09020
0.4733 Pheniramine DB01620
0.4688 SCH-486757 DB12782
0.4659 Mapracorat DB12041
0.4565 Dexbrompheniramine DB00405
0.4565 Brompheniramine DB00835
0.4552 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol DB07258
0.4510 Nebivolol DB04861
0.4465 Quinisocaine DB13683
0.4444 Ronacaleret DB05255
0.4439 Cebranopadol DB12830
0.4430 Hydroquinine DB13718