iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2113

Identifiers

  • Canonical SMILES: 
    CNC(=O)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-carboxamide
  • InChi: 
    InChI=1S/C18H18N2O4S/c1-19-17(21)15-8-11-16(25-15)12(9-20(2)18(11)22)10-5-6-13(23-3)14(7-10)24-4/h5-9H,1-4H3,(H,19,21)
  • InChiKey: 
    NMMSMXOCHXLFTJ-UHFFFAOYSA-N

External links


127025982
CHEMBL3770039

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 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 358.10 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 1.79
TPSA 67.87
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 29 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD9 pIC50 (half maximal inhibitory concentration, -log10) 6.90
10.1021/acs.jmedchem.5b00256 compound 29 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(2) pIC50 (half maximal inhibitory concentration, -log10) 6.70
Ta Structure Name Drugbank ID
0.4644 PF-00356231 DB03367
0.4487 Ilorasertib DB11694
0.4397 PRX-03140 DB05596
0.4393 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.4357 (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
0.4245 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE DB08174
0.4236 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE DB08173
0.4087 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.4070 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235
0.4048 Neltenexine DB13239
0.4000 Tasquinimod DB05861
0.3950 PF-04691502 DB11974
0.3948 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3945 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide DB07812
0.3941 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350