iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2111

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1OC)-c1cn(C)c(=O)c2cc(sc12)C(=O)N1CCCCC1
  • IUPAC name: 
    7-(3,4-dimethoxyphenyl)-5-methyl-2-(piperidine-1-carbonyl)-4H,5H-thieno[3,2-c]pyridin-4-one
  • InChi: 
    InChI=1S/C22H24N2O4S/c1-23-13-16(14-7-8-17(27-2)18(11-14)28-3)20-15(21(23)25)12-19(29-20)22(26)24-9-5-4-6-10-24/h7-8,11-13H,4-6,9-10H2,1-3H3
  • InChiKey: 
    TWNMJRDGUZTHLI-UHFFFAOYSA-N

External links


127025980
CHEMBL3771218

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 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.15 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.86
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 27 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD9 pIC50 (half maximal inhibitory concentration, -log10) 5.40
10.1021/acs.jmedchem.5b00256 compound 27 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(2) pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.4953 PF-00356231 DB03367
0.4744 PRX-03140 DB05596
0.4695 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE DB08174
0.4565 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine DB06848
0.4463 Ilorasertib DB11694
0.4453 (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
0.4406 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235
0.4321 Raltitrexed DB00293
0.4314 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.4253 Pumosetrag DB12402
0.4233 Neltenexine DB13239
0.4218 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE DB08173
0.4197 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.4163 Velusetrag DB12702
0.4123 Ibodutant DB12042