iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1662

Identifiers

  • Canonical SMILES: 
    CN(C)CCN(Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
  • IUPAC name: 
    N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]quinolin-2-amine
  • InChi: 
    InChI=1S/C20H22ClN3/c1-23(2)13-14-24(15-16-7-10-18(21)11-8-16)20-12-9-17-5-3-4-6-19(17)22-20/h3-12H,13-15H2,1-2H3
  • InChiKey: 
    KIEHHWYHOAHUOZ-UHFFFAOYSA-N

External links


71575835
CHEMBL3265344

External search

Bibliography (1)

Publication Name
Gogate PN, Ethirajan M, Kurenova EV, Magis AT, Pandey RK, Cance WG. . Design, synthesis, and biological evaluation of novel FAK scaffold inhibitors targeting the FAK-VEGFR3 protein-protein interaction. European journal of medicinal chemistry. 29

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 4 0 0

Targets

PPI family Best activity Diseases MMoA
FAK / VEGFR3 7.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 339.15 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 5.18
TPSA 19.37
RB 6
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 4 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
24780592 29 FAK1
Q05397
Biochemical assay Octet Red Assay pKd (dissociation constant, -log10) 7.74
24780592 29 FAK1
Q05397
Cellular assay MiaPaCa-2-luc cell proliferation assay MiaPaCa-2-luc pIC50 (half maximal inhibitory concentration, -log10) 4.74
24780592 29 FAK1
Q05397
Cellular assay Panc-1-luc cell proliferation assay Panc-1-luc pIC50 (half maximal inhibitory concentration, -log10) 4.82
24780592 29 FAK1
Q05397
Cellular assay Panc 10.5 cell proliferation assay Panc 10.5 pIC50 (half maximal inhibitory concentration, -log10) 4.66
24780592 29 FAK1
Q05397
Cellular assay MCF7-VEGFR3 cell proliferation assay MCF7-VEGFR3 pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.9518 Chloropyramine DB08800
0.8434 Tripelennamine DB00792
0.7292 Mepyramine DB06691
0.5752 Methapyrilene DB04819
0.5161 Histapyrrodine DB13479
0.5146 Thonzylamine DB11235
0.5104 N~3~-BENZYLPYRIDINE-2,3-DIAMINE DB07281
0.5000 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4965 Atevirdine DB12264
0.4931 Esmirtazapine DB06678
0.4931 Mirtazapine DB00370
0.4902 Piperaquine DB13941
0.4722 Antazoline DB08799
0.4711 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4706 M-2698 DB15431