iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2083

Identifiers

  • Canonical SMILES: 
    COc1ccccc1CN1C[C@H]([C@@H](C1)c1cn(C)c2ccccc12)N(C)C
  • IUPAC name: 
    (3S,4R)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
  • InChi: 
    InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m0/s1
  • InChiKey: 
    CXQQECCQTKSQKN-RBBKRZOGSA-N

External links


95854757
LQD

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WD40 / H3 5.92 lymphoma Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 363.23 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 3.66
TPSA 21.84
RB 5
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
10.1038/NCHEMBIO.2306 1 EED
O75530 		H31
P68431 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.92
Ta Structure Name Drugbank ID
0.6190 Indoramin DB08950
0.5894 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
0.5882 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5755 Idalopirdine DB11957
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
0.5724 Gramicidin D DB00027
0.5714 5-methoxy-N,N-dimethyltryptamine DB14010
0.5672 Maropitant DB11427
0.5613 Murepavadin DB14777
0.5578 Tivantinib DB12200
0.5563 Bucindolol DB12752
0.5556 Melatonin DB01065
0.5548 Macimorelin DB13074
0.5497 Ilomastat DB02255