iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2112

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1OC)-c1cn(C)c(=O)c2cc(sc12)C(=O)N(C)C
  • IUPAC name: 
    7-(3,4-dimethoxyphenyl)-N,N,5-trimethyl-4-oxo-4H,5H-thieno[3,2-c]pyridine-2-carboxamide
  • InChi: 
    InChI=1S/C19H20N2O4S/c1-20(2)19(23)16-9-12-17(26-16)13(10-21(3)18(12)22)11-6-7-14(24-4)15(8-11)25-5/h6-10H,1-5H3
  • InChiKey: 
    BHBYXNDWTCOCCG-UHFFFAOYSA-N

External links


127025981
CHEMBL3771308

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 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 372.11 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.01
TPSA 59.08
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 28 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD9 pIC50 (half maximal inhibitory concentration, -log10) 5.30
10.1021/acs.jmedchem.5b00256 compound 28 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(2) pIC50 (half maximal inhibitory concentration, -log10) 4.90
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