iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2341

Identifiers

  • Common name: EML631
  • Canonical SMILES: 
    O=C(N1CCC(CCN2CCCC2)CC1)c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1
  • IUPAC name: 
    2,5-bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl})-N-{4-[(pyrrolidin-1-yl)methoxy]phenyl}aniline
  • InChi: 
    InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
  • InChiKey: 
    LPCWQWNRCGWRFC-UHFFFAOYSA-N

External links


126480597
CHEMBL4476514
6PD

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. EML631

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 5.41 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 684.47 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 6.21
TPSA 74.00
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 EML631 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.41
10.1038/NCHEMBIO.2377 EML631 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry PHF20 pKd (dissociation constant, -log10) 3.77
10.1038/NCHEMBIO.2377 EML631 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry 53BP1 pKd (dissociation constant, -log10) 4.09
10.1038/NCHEMBIO.2377 EML631 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL3 pKd (dissociation constant, -log10) 3.98
Ta Structure Name Drugbank ID
0.5497 Delparantag DB12955
0.4931 Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester DB03748
0.4880 Cobimetinib DB05239
0.4806 Demecarium DB00944
0.4766 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.4709 Repaglinide DB00912
0.4640 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.4615 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide DB02565
0.4540 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide DB07801
0.4533 Renzapride DB04917
0.4506 XL-888 DB12981
0.4488 Aniracetam DB04599
0.4472 TD-8954 DB12725
0.4444 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4430 Pomalidomide DB08910