iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2342

Identifiers

  • Common name: EML632
  • Canonical SMILES: 
    O=C(N1CCC(CCN2CCCC2)CC1)c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(CCN3CCCC3)cc2)c1
  • IUPAC name: 
    N-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}-2,5-bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl})aniline
  • InChi: 
    InChI=1S/C42H62N6O2/c49-41(47-29-16-35(17-30-47)14-27-45-22-3-4-23-45)37-9-12-39(42(50)48-31-18-36(19-32-48)15-28-46-24-5-6-25-46)40(33-37)43-38-10-7-34(8-11-38)13-26-44-20-1-2-21-44/h7-12,33,35-36,43H,1-6,13-32H2
  • InChiKey: 
    UJLVEHPJYLSVOB-UHFFFAOYSA-N

External links


126480596

External search

Bibliography (1)

Publication Name
Bae Narkhyun, Viviano Monica, Su Xiaonan, Lv Jie, Cheng Donghang, Sagum Cari, Castellano Sabrina, Bai Xue, Johnson Claire, Khalil Mahmoud Ibrahim, Shen Jianjun, Chen Kaifu, Li Haitao, Sbardella Gianluca, Bedford Mark T. . Developing Spindlin1 small-molecule inhibitors by using protein microarrays Nature Chemical Biology. EML632

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 5.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 682.49 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.46
TPSA 65.97
RB 13
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.2377 EML632 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.14
10.1038/NCHEMBIO.2377 EML632 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry PHF20 pKd (dissociation constant, -log10) 3.75
10.1038/NCHEMBIO.2377 EML632 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry 53BP1 pKd (dissociation constant, -log10) 3.66
10.1038/NCHEMBIO.2377 EML632 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL3 pKd (dissociation constant, -log10) 5.01
Ta Structure Name Drugbank ID
0.5902 OPC-28326 DB05461
0.5446 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.5377 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5308 Camicinal DB12567
0.5285 4-Phenylfentanyl DB09168
0.5280 Indoramin DB08950
0.5224 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline DB08580
0.5130 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide DB02565
0.5113 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine DB02705
0.5098 Cobimetinib DB05239
0.5096 Repaglinide DB00912
0.5076 Zanapezil DB04859
0.5072 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.5068 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid DB01820
0.4956 Benzylfentanyl DB09182