iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2377

Identifiers

  • Canonical SMILES: 
    CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1
  • IUPAC name: 
    (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • InChi: 
    InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
  • InChiKey: 
    DMJXRYSGXCLCFP-LBPRGKRZSA-N

External links


688344
CHEMBL4538578
6S4

External search

Bibliography (1)

Publication Name
Mader Pavel, Mendoza-Sanchez Rodrigo, Iqbal Aman, Dong Aiping, Dobrovetsky Elena, Corless Victoria B., Liew Sean K., Houliston Scott R., De Freitas Renato Ferreira, Smil David, Sena Carlo C. Dela, Kennedy Steven, Diaz Diego B., Wu Hong, Dombrovski Ludmila, Allali-Hassani Abdellah, Min Jinrong, Schapira Matthieu, Vedadi Masoud, Brown Peter J., Santhakumar Vijayaratnam, Yudin Andrei K., Arrowsmith Cheryl H.. . Identification and characterization of the first fragment hits for SETDB1 Tudor domain Bioorganic & Medicinal Chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 232.16 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 1.73
TPSA 45.71
RB 2
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.7143 Quinaprilat DB14217
0.6964 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide DB04578
0.6667 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6629 Z-160 DB12743
0.6452 Quinapril DB00881
0.6415 (R)-Praziquantel DB11749
0.6415 Praziquantel DB01058
0.6408 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.6321 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.6262 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.6168 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.6111 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.6105 PPI-1019 DB05832
0.6023 Remacemide DB06458
0.5979 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761