iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2115

Identifiers

  • Canonical SMILES: 
    CNC(=N)c1cc2c(s1)c(cn(C)c2=O)-c1ccc(OC)c(OC)c1
  • IUPAC name: 
    7-(3,4-dimethoxyphenyl)-N,5-dimethyl-4-oxo-4H,5H-thieno[3,2-c]pyridine-2-carboximidamide
  • InChi: 
    InChI=1S/C18H19N3O3S/c1-20-17(19)15-8-11-16(25-15)12(9-21(2)18(11)22)10-5-6-13(23-3)14(7-10)24-4/h5-9H,1-4H3,(H2,19,20)
  • InChiKey: 
    OWJKWJIJOSMALG-UHFFFAOYSA-N

External links


127025419
CHEMBL3770367

External search

Bibliography (1)

Publication Name
Theodoulou Natalie H., Bamborough Paul, Bannister Andrew J., Becher Isabelle, Bit Rino A., Che Ka Hing, Chung Chun-wa, Dittmann Antje, Drewes Gerard, Drewry David H., Gordon Laurie, Grandi Paola, Leveridge Melanie, Lindon Matthew, Michon Anne-Marie, Molnar Judit, Robson Samuel C., Tomkinson Nicholas C. O., Kouzarides Tony, Prinjha Rab K., Humphreys Philip G.. . Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition Journal of Medicinal Chemistry. compound 38

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 357.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 1.91
TPSA 76.39
RB 4
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
10.1021/acs.jmedchem.5b00256 compound 38 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD9 pIC50 (half maximal inhibitory concentration, -log10) 7.10
10.1021/acs.jmedchem.5b00256 compound 38 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(2) pIC50 (half maximal inhibitory concentration, -log10) 5.90
Ta Structure Name Drugbank ID
0.4346 Ilorasertib DB11694
0.4011 Thieno[2,3-B]Pyridine-2-Carboxamidine DB03876
0.3992 PF-04691502 DB11974
0.3968 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.3964 PF-00356231 DB03367
0.3936 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one DB07430
0.3900 PRX-03140 DB05596
0.3900 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.3814 Perampanel DB08883
0.3801 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one DB07514
0.3798 CG-400549 DB12347
0.3750 Brexpiprazole DB09128
0.3746 Sufugolix DB06494
0.3732 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528
0.3694 Relugolix DB11853