iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2318

Identifiers

  • Canonical SMILES: 
    COc1c(CN)cc(CN)cc1OCCCN1CCCC1
  • IUPAC name: 
    1-[3-(aminomethyl)-4-methoxy-5-[3-(pyrrolidin-1-yl)propoxy]phenyl]methanamine
  • InChi: 
    InChI=1S/C16H27N3O2/c1-20-16-14(12-18)9-13(11-17)10-15(16)21-8-4-7-19-5-2-3-6-19/h9-10H,2-8,11-12,17-18H2,1H3
  • InChiKey: 
    RKANOIFOWDBVSH-UHFFFAOYSA-N

External links


155567242
CHEMBL4588285

External search

Bibliography (1)

Publication Name
Xiong Yan, Greschik Holger, Johansson Catrine, Seifert Ludwig, Bacher Johannes, Park Kwang-su, Babault Nicolas, Martini Michael, Fagan Vincent, Li Fengling, Chau Irene, Christott Thomas, Dilworth David, Barsyte-Lovejoy Dalia, Vedadi Masoud, Arrowsmith Cheryl H., Brennan Paul, Fedorov Oleg, Jung Manfred, Farnie Gillian, Liu Jing, Oppermann Udo, Schüle Roland, Jin Jian. . Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1) Journal of Medicinal Chemistry. 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 6.47 ovarian cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 293.21 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 0.39
TPSA 78.18
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.9b00522 2 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay AlphaLISA pIC50 (half maximal inhibitory concentration, -log10) 6.47
10.1021/acs.jmedchem.9b00522 2 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.13
10.1021/acs.jmedchem.9b00522 2 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 6.41
Ta Structure Name Drugbank ID
0.5544 Bevantolol DB01295
0.5412 Dapoxetine DB04884
0.5393 Nisoxetine DB09186
0.5294 Oxprenolol DB01580
0.5283 Roxatidine acetate DB08806
0.5208 Bunamidine DB11501
0.5120 Florbenazine F-18 DB14945
0.5111 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol DB07573
0.5111 Trimetazidine DB09069
0.5106 Nonivamide DB11324
0.5106 Ibopamine DB13316
0.5055 Atomoxetine DB00289
0.5000 (R)-Fluoxetine DB08472
0.5000 (S)-Fluoxetine DB08544
0.5000 Bupranolol DB08808