iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2084

Identifiers

  • Canonical SMILES: 
    CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12
  • IUPAC name: 
    (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
  • InChi: 
    InChI=1S/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/m1/s1
  • InChiKey: 
    MJNFUMWCOKCILM-OFNKIYASSA-N

External links


126962003
CHEMBL4085428

External search

Bibliography (1)

Publication Name
He Yupeng, Selvaraju Sujatha, Curtin Michael L, Jakob Clarissa G, Zhu Haizhong, Comess Kenneth M, Shaw Bailin, The Juliana, Lima-Fernandes Evelyne, Szewczyk Magdalena M, Cheng Dong, Klinge Kelly L, Li Huan-Qiu, Pliushchev Marina, Algire Mikkel A, Maag David, Guo Jun, Dietrich Justin, Panchal Sanjay C, Petros Andrew M, Sweis Ramzi F, Torrent Maricel, Bigelow Lance J, Senisterra Guillermo, Li Fengling, Kennedy Steven, Wu Qin, Osterling Donald J, Lindley David J, Gao Wenqing, Galasinski Scott, Barsyte-Lovejoy Dalia, Vedadi Masoud, Buchanan Fritz G, Arrowsmith Cheryl H, Chiang Gary G, Sun Chaohong, Pappano William N. . The EED protein–protein interaction inhibitor A-395 inactivates the PRC2 complex Nature Chemical Biology. 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0

Targets

PPI family Best activity Diseases MMoA
WD40 / H3 8.40 lymphoma Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 365.23 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 4.47
TPSA 12.61
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
1 1 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/NCHEMBIO.2306 2 EED
O75530 		H31
P68431 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 8.40
10.1038/NCHEMBIO.2306 2 EED
O75530 		H31
P68431 		Cellular assay AlphaLISA G401 G401 pIC50 (half maximal inhibitory concentration, -log10) 5.77
10.1038/NCHEMBIO.2306 2 EED
O75530 		H31
P68431 		Cellular assay AlphaLISA OCILY19 OCILY19 pIC50 (half maximal inhibitory concentration, -log10) 5.82
10.1038/NCHEMBIO.2306 2 EED
O75530 		H31
P68431 		Cellular assay Pfeiffer proliferation Pfeiffer pIC50 (half maximal inhibitory concentration, -log10) 5.64
Ta Structure Name Drugbank ID
0.6320 Indoramin DB08950
0.6197 TC-6987 DB14854
0.5946 Sertindole DB06144
0.5790 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.5752 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.5724 LTX-315 DB12748
0.5685 Tivantinib DB12200
0.5669 Anamorelin DB06645
0.5630 Indalpine DB08953
0.5616 Gramicidin D DB00027
0.5548 Macimorelin DB13074
0.5513 Murepavadin DB14777
0.5497 Ilomastat DB02255
0.5449 Relamorelin DB12678
0.5419 Omiganan DB06610