iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1756

Identifiers

  • Canonical SMILES: 
    N[C@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1
  • IUPAC name: 
    4-(3-{4-[(R)-amino(cyclopentyl)benzyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1
  • InChiKey: 
    AUWUGRCKTQSGJY-HHHXNRCGSA-N

External links


71777747
CHEMBL3126198
2SF

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-6R

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 7.25 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 417.28 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.80
TPSA 62.28
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
24472025 MIV-6R MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.25
24472025 MIV-6R MEN1
O00255
Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 7.07
Ta Structure Name Drugbank ID
0.5978 Venlafaxine DB00285
0.5909 Dapoxetine DB04884
0.5773 Penbutolol DB01359
0.5612 Dyclonine DB00645
0.5575 Nebivolol DB04861
0.5556 Cycrimine DB00942
0.5526 Maropitant DB11427
0.5510 Tramadol DB00193
0.5469 Florbenazine F-18 DB14945
0.5446 Arverapamil DB06669
0.5446 Dexverapamil DB14063
0.5446 Verapamil DB00661
0.5437 Dextromethorphan DB00514
0.5402 Phencyclidine DB03575
0.5385 Trihexyphenidyl DB00376