iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1790

Identifiers

  • Canonical SMILES: 
    CC(=O)c1cc(-c2cccc3nccn23)c2cc(ccn12)N1CCOCC1
  • IUPAC name: 
    1-(1-{imidazo[1,2-a]pyridin-5-yl}-7-(morpholin-4-yl)indolizin-3-yl)ethan-1-one
  • InChi: 
    InChI=1S/C21H20N4O2/c1-15(26)19-14-17(18-3-2-4-21-22-6-8-25(18)21)20-13-16(5-7-24(19)20)23-9-11-27-12-10-23/h2-8,13-14H,9-12H2,1H3
  • InChiKey: 
    LBUBPCSKFDKKFO-UHFFFAOYSA-N

External links


127038798
CHEMBL3740819
5L0

External search

Bibliography (1)

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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.17 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 360.16 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 1.33
TPSA 51.25
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1002/cbic.201600184 8 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 7.17
Ta Structure Name Drugbank ID
0.6185 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.5521 Vistusertib DB11925
0.5279 WNT-974 DB12561
0.5269 Linsitinib DB06075
0.5110 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07655
0.5070 JNJ-42396302 DB12657
0.5000 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL DB07647
0.5000 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4974 Entospletinib DB12121
0.4972 Mocetinostat DB11830
0.4922 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL DB07648
0.4901 AZD-8055 DB12774
0.4861 Lorecivivint DB14883
0.4813 Zolpidem DB00425
0.4812 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837