iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1758

Identifiers

  • Canonical SMILES: 
    NS(=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(C2CCCC2)c2ccccn2)cc1
  • IUPAC name: 
    4-(3-{4-[cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
  • InChi: 
    InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)/t25-/m0/s1
  • InChiKey: 
    NQXVDDGKDJESCO-VWLOTQADSA-N

External links


73010398
CHEMBL3126199
2SE

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-7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.94 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 473.23 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.71
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 MIV-7 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.94
Ta Structure Name Drugbank ID
0.5636 Dianicline DB12125
0.4777 Hydroquinine DB13718
0.4777 Hydroquinidine DB15300
0.4610 Ibutilide DB00308
0.4573 SCH-486757 DB12782
0.4549 GLPG-0187 DB12297
0.4540 ZK-806711 DB03373
0.4520 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM DB04763
0.4518 Quinine DB00468
0.4518 Quinidine DB00908
0.4508 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4478 18-methoxycoronaridine DB15096
0.4444 Quinisocaine DB13683
0.4438 Bepotastine DB04890
0.4429 Tramadol DB00193