iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1171

Identifiers

  • Canonical SMILES: 
    Fc1cc2c(c[nH]c2cc1Cl)-c1c(ncn1Cc1ccc2cc[nH]c2c1)-c1ccccc1
  • IUPAC name: 
    6-chloro-5-fluoro-3-[3-(1H-indol-6-ylmethyl)-5-phenylimidazol-4-yl]-1H-indole
  • InChi: 
    InChI=1S/C26H18ClFN4/c27-21-12-24-19(11-22(21)28)20(13-30-24)26-25(18-4-2-1-3-5-18)31-15-32(26)14-16-6-7-17-8-9-29-23(17)10-16/h1-13,15,29-30H,14H2
  • InChiKey: 
    PHMZVBLIEGPMTC-UHFFFAOYSA-N

External links


25095168

External search

Bibliography (1)

Publication Name
Andreas Boettcher, Nicole Buschmann, Pascal Furet, Jean-Marc Groell, Jörg KALLEN, Lisztwan Joanna Hergovich, Keiichi Masuya, Lorenz Mayr, Andrea Vaupel, Novartis Ag. . 3-imidazolyl-indoles for the treatment of proliferative diseases None. 135

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 440.12 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 6.35
TPSA 49.40
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
WO2008119741 135 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.14
Ta Structure Name Drugbank ID
0.6510 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.5607 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.5307 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.5272 SB220025 DB04338
0.4922 Navoximod DB15439
0.4734 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4467 Cimicoxib DB05095
0.4463 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole DB03030
0.4444 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4444 Ralimetinib DB11787
0.4404 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4368 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4337 Telmisartan DB00966
0.4252 BMS-986158 DB15435
0.4251 Miransertib DB14982