iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1820

Identifiers

  • Canonical SMILES: 
    Cc1nnc2c3ccccc3c(nn12)-c1ccc(N2CCOCC2)c(NS(C)(=O)=O)c1
  • IUPAC name: 
    N-(5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}-2-(morpholin-4-yl)phenyl)methanesulfonamide
  • InChi: 
    InChI=1S/C21H22N6O3S/c1-14-22-23-21-17-6-4-3-5-16(17)20(24-27(14)21)15-7-8-19(26-9-11-30-12-10-26)18(13-15)25-31(2,28)29/h3-8,13,25H,9-12H2,1-2H3
  • InChiKey: 
    MYFFGZYMLKZBPZ-UHFFFAOYSA-N

External links


76317442
CHEMBL3108800

External search

Bibliography (1)

Publication Name
Fedorov Oleg, Lingard Hannah, Wells Chris, Monteiro Octovia P., Picaud Sarah, Keates Tracy, Yapp Clarence, Philpott Martin, Martin Sarah J., Felletar Ildiko, Marsden Brian D., Filippakopoulos Panagis, Müller Susanne, Knapp Stefan, Brennan Paul E.. . [1,2,4]Triazolo[4,3-a]phthalazines: Inhibitors of Diverse Bromodomains Journal of Medicinal Chemistry. 50

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
4 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.80 inflammatory disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 438.15 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 1.10
TPSA 101.72
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401568s 50 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.60
10.1021/jm401568s 50 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen BRD9 pIC50 (half maximal inhibitory concentration, -log10) 6.50
10.1021/jm401568s 50 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen CECR2 pIC50 (half maximal inhibitory concentration, -log10) 6.80
10.1021/jm401568s 50 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 6.20
Ta Structure Name Drugbank ID
0.6074 N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide DB04154
0.5345 AMG-208 DB08079
0.5210 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol DB08111
0.4630 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid DB07125
0.4623 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol DB08004
0.4540 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine DB08774
0.4500 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4490 Entospletinib DB12121
0.4429 JNJ-42396302 DB12657
0.4286 CC-401 DB12432
0.4286 Zaleplon DB00962
0.4278 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE DB07794
0.4256 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine DB08708
0.4190 JNJ-38877605 DB13113
0.4159 IMIDAZOPYRIDAZIN 1 DB04715