iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2087

Identifiers

  • Common name: A-395N
  • Canonical SMILES: 
    CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O
  • IUPAC name: 
    (3S,4R)-1-benzyl-4-[4-(4-methanesulfonylpiperazin-1-yl)phenyl]-N,N-dimethylpyrrolidin-3-amine
  • InChi: 
    InChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1
  • InChiKey: 
    VEABDKBNQNHHCB-BJKOFHAPSA-N

External links


123132222

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. 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
WD40 / H3 5.88 lymphoma Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 442.24 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.17
TPSA 48.30
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/NCHEMBIO.2306 6 EED
O75530 		H31
P68431 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.74
10.1038/NCHEMBIO.2306 6 EED
O75530 		H31
P68431 		Biochemical assay AlphaLISA pIC50 (half maximal inhibitory concentration, -log10) 5.88
Ta Structure Name Drugbank ID
0.5593 Evocalcet DB12388
0.5490 Histapyrrodine DB13479
0.5285 4-Phenylfentanyl DB09168
0.5191 Camicinal DB12567
0.5037 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.5036 Bentiromide DB00522
0.4769 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.4755 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol DB03802
0.4710 Vabicaserin DB12071
0.4667 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide DB03596
0.4662 Mianserin DB06148
0.4654 ACT-451840 DB13054
0.4629 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.4604 LY-517717 DB05713
0.4603 D-phenylalanyl-N-benzyl-L-prolinamide DB07143