iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2229

Identifiers

  • Canonical SMILES: 
    CCC1(C)Cc2ccccc2-c2ncnc(O)c12
  • IUPAC name: 
    5-ethyl-5-methyl-5H,6H-benzo[h]quinazolin-4-ol
  • InChi: 
    InChI=1S/C15H16N2O/c1-3-15(2)8-10-6-4-5-7-11(10)13-12(15)14(18)17-9-16-13/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
  • InChiKey: 
    UTJRGNCYPLAFDJ-UHFFFAOYSA-N

External links


4271628
CHEMBL1471174

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 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 240.13 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 3.97
TPSA 46.01
RB 1
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 9 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 3.66
Ta Structure Name Drugbank ID
0.5143 Derazantinib DB14889
0.4968 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4641 SD-0006 DB07943
0.4586 Cambinol DB15493
0.4570 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine DB04069
0.4357 (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE DB07855
0.4337 Enecadin DB13032
0.4286 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE DB07856
0.4245 2,4-Diamino-5-phenyl-6-ethylpyrimidine DB07577
0.4240 Atipamezole DB11481
0.4236 Pyrimethamine DB00205
0.4198 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine DB08178
0.4192 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine DB08182
0.4101 GLPG-1205 DB15346
0.4099 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole DB03749