iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2231

Identifiers

  • Canonical SMILES: 
    CCCN1C(c2c(C)[nH]nc2C1=O)c1cc(OC)ccc1OC
  • IUPAC name: 
    4-(2,5-dimethoxyphenyl)-3-methyl-5-propyl-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one
  • InChi: 
    InChI=1S/C17H21N3O3/c1-5-8-20-16(14-10(2)18-19-15(14)17(20)21)12-9-11(22-3)6-7-13(12)23-4/h6-7,9,16H,5,8H2,1-4H3,(H,18,19)
  • InChiKey: 
    BVJZNCYAAPLDEH-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Compound 11

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 315.16 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.26
TPSA 67.45
RB 5
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 11 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 4.17
Ta Structure Name Drugbank ID
0.4619 Apixaban DB06605
0.4518 Facinicline DB05586
0.4509 ISO-1 F-18 DB14900
0.4477 Granisetron DB00889
0.4472 Tetrahydropalmatine DB12093
0.4407 CDC-801 DB15640
0.4294 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE DB07064
0.4286 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE DB07495
0.4286 Veledimex DB12170
0.4271 Endralazine DB13435
0.4270 Fallypride DB15167
0.4254 Danusertib DB11778
0.4244 CEP-9722 DB14882
0.4204 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.4167 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID DB07320