iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2343

Identifiers

  • Common name: EML633
  • Canonical SMILES: 
    O=C(N1CCC(CCN2CCCC2)CC1)c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2cccc(CCN3CCCC3)c2)c1
  • IUPAC name: 
    N-{3-[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(47-28-15-34(16-29-47)12-25-44-19-1-2-20-44)37-10-11-39(42(50)48-30-17-35(18-31-48)13-26-45-21-3-4-22-45)40(33-37)43-38-9-7-8-36(32-38)14-27-46-23-5-6-24-46/h7-11,32-35,43H,1-6,12-31H2
  • InChiKey: 
    HXPPYTDIFBBGQX-UHFFFAOYSA-N

External links


126480594

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. EML633

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 5.72 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 EML633 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.72
10.1038/NCHEMBIO.2377 EML633 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry PHF20 pKd (dissociation constant, -log10) 3.74
10.1038/NCHEMBIO.2377 EML633 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry 53BP1 pKd (dissociation constant, -log10) 4.21
10.1038/NCHEMBIO.2377 EML633 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL3 pKd (dissociation constant, -log10) 5.60
Ta Structure Name Drugbank ID
0.5680 OPC-28326 DB05461
0.5351 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.5344 Camicinal DB12567
0.5318 Indoramin DB08950
0.5278 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5227 Zanapezil DB04859
0.5200 4-Phenylfentanyl DB09168
0.5149 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine DB02705
0.5147 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline DB08580
0.5130 Cobimetinib DB05239
0.5075 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine DB02551
0.5031 Repaglinide DB00912
0.5000 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.4960 Roluperidone DB13080
0.4915 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide DB02565