iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1791

Identifiers

  • Canonical SMILES: 
    Cc1nnc2c3ccccc3c(nn12)-c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccccc2Cl)c1
  • IUPAC name: 
    2-chloro-N-(5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}-2-(morpholin-4-yl)phenyl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C26H23ClN6O3S/c1-17-28-29-26-20-7-3-2-6-19(20)25(30-33(17)26)18-10-11-23(32-12-14-36-15-13-32)22(16-18)31-37(34,35)24-9-5-4-8-21(24)27/h2-11,16,31H,12-15H2,1H3
  • InChiKey: 
    WLUMGCPGWDQOSB-UHFFFAOYSA-N

External links


76310219
CHEMBL3108801
Y1Z

External search

Bibliography (2)

Publication Name
Wang Na, Li Fudong, Bao Hongyu, Li Jie, Wu Jihui, Ruan Ke. . NMR Fragment Screening Hit Induces Plasticity of BRD7/9 Bromodomains ChemBioChem. 9
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. 51

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
5 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.80 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) , inflammatory disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 534.12 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 3.82
TPSA 98.92
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
2 5 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1002/cbic.201600184 9 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Differential Scanning Fluorimetry pKd (dissociation constant, -log10) 5.21
10.1021/jm401568s 51 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 6.70
10.1021/jm401568s 51 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen CECR2 pIC50 (half maximal inhibitory concentration, -log10) 4.60
10.1021/jm401568s 51 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen BRD9 pIC50 (half maximal inhibitory concentration, -log10) 6.70
10.1021/jm401568s 51 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.5460 N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide DB04154
0.4697 AMG-208 DB08079
0.4555 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol DB08111
0.4474 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4378 Sulfasalazine DB00795
0.4330 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid DB07125
0.4318 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol DB08004
0.4280 Elismetrep DB15287
0.4250 Omidenepag isopropyl DB15071
0.4223 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine DB08774
0.4221 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide DB06933
0.4208 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4206 Zaleplon DB00962
0.4199 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4167 JNJ-42396302 DB12657