iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2117

Identifiers

  • Canonical SMILES: 
    Cn1cc(-c2ccccc2)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
  • IUPAC name: 
    N-(1,1-dioxo-1lambda6-thian-4-yl)-5-methyl-4-oxo-7-phenyl-4H,5H-thieno[3,2-c]pyridine-2-carboximidamide
  • InChi: 
    InChI=1S/C20H21N3O3S2/c1-23-12-16(13-5-3-2-4-6-13)18-15(20(23)24)11-17(27-18)19(21)22-14-7-9-28(25,26)10-8-14/h2-6,11-12,14H,7-10H2,1H3,(H2,21,22)
  • InChiKey: 
    TTYKSANGMNELCB-UHFFFAOYSA-N

External links


127026594
CHEMBL3769509
5V2

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 40

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 415.10 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 1.06
TPSA 92.07
RB 3
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 40 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD9 pIC50 (half maximal inhibitory concentration, -log10) 7.40
10.1021/acs.jmedchem.5b00256 compound 40 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(2) pIC50 (half maximal inhibitory concentration, -log10) 5.80
Ta Structure Name Drugbank ID
0.4185 PF-00356231 DB03367
0.4010 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.3969 (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
0.3913 Ilorasertib DB11694
0.3770 PRX-03140 DB05596
0.3734 Sufugolix DB06494
0.3723 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one DB07514
0.3723 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide DB07812
0.3696 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE DB08174
0.3692 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235
0.3689 Neltenexine DB13239
0.3632 Thieno[2,3-B]Pyridine-2-Carboxamidine DB03876
0.3619 Raltitrexed DB00293
0.3594 Thenalidine DB04826
0.3591 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528