iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1759

Identifiers

  • Canonical SMILES: 
    NS(=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(c2cccc(F)c2)c2ccccn2)cc1
  • IUPAC name: 
    4-(3-{4-[(3-fluorophenyl)(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
  • InChi: 
    InChI=1S/C26H30FN3O4S/c27-22-6-3-5-21(19-22)26(31,25-7-1-2-14-29-25)20-12-16-30(17-13-20)15-4-18-34-23-8-10-24(11-9-23)35(28,32)33/h1-3,5-11,14,19-20,31H,4,12-13,15-18H2,(H2,28,32,33)/t26-/m1/s1
  • InChiKey: 
    INGQKBOOCCZMBG-AREMUKBSSA-N

External links


168317744
CHEMBL3126200

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.83 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 499.19 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.76
TPSA 105.75
RB 9
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 21 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.83
Ta Structure Name Drugbank ID
0.5112 Dianicline DB12125
0.4826 Bepotastine DB04890
0.4546 Mibefradil DB01388
0.4293 Mapracorat DB12041
0.4286 SCH-486757 DB12782
0.4277 Nebivolol DB04861
0.4247 Pheniramine DB01620
0.4229 Ronacaleret DB05255
0.4228 GLPG-0187 DB12297
0.4194 ZK-806711 DB03373
0.4190 Cebranopadol DB12830
0.4189 Ramatroban DB13036
0.4186 Meprotixol DB13822
0.4183 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine DB07193
0.4162 Quinisocaine DB13683