iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2340

Identifiers

  • Canonical SMILES: 
    O=C(N1CCC(CCN2CCCC2)CC1)c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccccc2)c1
  • IUPAC name: 
    N-phenyl-2,5-bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl})aniline
  • InChi: 
    InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2
  • InChiKey: 
    MJSAAVJPPGYWEY-UHFFFAOYSA-N

External links


126480585
6P9

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. EML405

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 4.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 585.40 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.83
TPSA 61.53
RB 10
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 EML405 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL3 pKd (dissociation constant, -log10) 4.84
10.1038/NCHEMBIO.2377 EML405 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL1 pKd (dissociation constant, -log10) 4.96
10.1038/NCHEMBIO.2377 EML405 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry PHF20 pKd (dissociation constant, -log10) 4.53
10.1038/NCHEMBIO.2377 EML405 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 4.85
Ta Structure Name Drugbank ID
0.5980 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.5472 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide DB02565
0.5469 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.5454 Cobimetinib DB05239
0.5437 Benzylfentanyl DB09182
0.5300 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5135 CX516 DB06247
0.5120 Pomalidomide DB08910
0.5082 OPC-28326 DB05461
0.5081 Lenalidomide DB00480
0.5072 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.5000 Zanapezil DB04859
0.5000 Dibenzepin DB13225
0.4886 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide DB07970
0.4859 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide DB07801