iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1823

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1N1CCN(C)CC1)-c1nn2c(C)nnc2c2ccccc12
  • IUPAC name: 
    4-methoxy-N-(5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}-2-(4-methylpiperazin-1-yl)phenyl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C28H29N7O3S/c1-19-29-30-28-24-7-5-4-6-23(24)27(31-35(19)28)20-8-13-26(34-16-14-33(2)15-17-34)25(18-20)32-39(36,37)22-11-9-21(38-3)10-12-22/h4-13,18,32H,14-17H2,1-3H3
  • InChiKey: 
    APJDTDALQSVARU-UHFFFAOYSA-N

External links


76328466
CHEMBL3110353

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. 55

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.20 inflammatory disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 543.21 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 2.66
TPSA 106.16
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401568s 55 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.30
10.1021/jm401568s 55 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen CECR2 pIC50 (half maximal inhibitory concentration, -log10) 6.00
10.1021/jm401568s 55 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 6.10
10.1021/jm401568s 55 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen BRD9 pIC50 (half maximal inhibitory concentration, -log10) 6.20
Ta Structure Name Drugbank ID
0.5351 N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide DB04154
0.5052 AMG-208 DB08079
0.4557 Elismetrep DB15287
0.4526 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol DB08111
0.4479 ABT-751 DB12254
0.4444 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4422 Sulfasalazine DB00795
0.4324 WAY-151693 DB02071
0.4286 Vardenafil DB00862
0.4264 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide DB06933
0.4246 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4208 Risdiplam DB15305
0.4199 Omipalisib DB12703
0.4118 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4087 BOS172722 DB15498