iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2240

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
  • IUPAC name: 
    N-[4-(4-methylpiperazin-1-yl)-3'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-3-yl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
  • InChi: 
    InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
  • InChiKey: 
    DJOVLOYCGXNVPI-UHFFFAOYSA-N

External links


91623360
CHEMBL3798846
35Q

External search

Bibliography (1)

Publication Name
Grebien Florian, Vedadi Masoud, Getlik Matthäus, Giambruno Roberto, Grover Amit, Avellino Roberto, Skucha Anna, Vittori Sarah, Kuznetsova Ekaterina, Smil David, Barsyte-Lovejoy Dalia, Li Fengling, Poda Gennadiy, Schapira Matthieu, Wu Hong, Dong Aiping, Senisterra Guillermo, Stukalov Alexey, Huber Kilian V M, Schönegger Andreas, Marcellus Richard, Bilban Martin, Bock Christoph, Brown Peter J, Zuber Johannes, Bennett Keiryn L, Al-awar Rima, Delwel Ruud, Nerlov Claus, Arrowsmith Cheryl H, Superti-Furga Giulio. . Pharmacological targeting of the Wdr5-MLL interaction in C/EBPα N-terminal leukemia Nature Chemical Biology. OICR-9429

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 7.19 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 555.25 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 2.82
TPSA 78.35
RB 7
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
10.1038/NCHEMBIO.1859 OICR-9429 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.19
10.1038/NCHEMBIO.1859 OICR-9429 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Isothermal Titration Calorimetry pIC50 (half maximal inhibitory concentration, -log10) 7.03
10.1038/NCHEMBIO.1859 OICR-9429 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay immunoprecipitation MLL pIC50 (half maximal inhibitory concentration, -log10) 6.65
10.1038/NCHEMBIO.1859 OICR-9429 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay immunoprecipitation RBBP5 pIC50 (half maximal inhibitory concentration, -log10) 6.34
Ta Structure Name Drugbank ID
0.5714 Tazemetostat DB12887
0.5054 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE DB06876
0.4889 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB07831
0.4643 Tasquinimod DB05861
0.4560 Roquinimex DB11366
0.4503 Niaprazine DB13687
0.4444 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione DB07507
0.4422 Paquinimod DB13118
0.4412 Sonidegib DB09143
0.4409 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.4396 AZD-6482 DB14980
0.4393 Entinostat DB11841
0.4382 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE DB06925
0.4364 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE DB07586
0.4339 Ivacaftor DB08820