iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2344

Identifiers

  • Common name: UNC1215
  • Canonical SMILES: 
    O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Nc2ccccc2)c1
  • IUPAC name: 
    N-phenyl-2,5-bis[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]aniline
  • InChi: 
    InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
  • InChiKey: 
    PQOOIERVZAXHBP-UHFFFAOYSA-N

External links


57339144
CHEMBL2426364
UWN

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. UNC1215

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
5 0 0 0

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 529.34 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.17
TPSA 61.53
RB 6
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 5 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/NCHEMBIO.2377 UNC1215 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL1 pKd (dissociation constant, -log10) 5.17
10.1038/NCHEMBIO.2377 UNC1215 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry 53BP1 pKd (dissociation constant, -log10) 3.65
10.1038/NCHEMBIO.2377 UNC1215 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry PHF20 pKd (dissociation constant, -log10) 3.97
10.1038/NCHEMBIO.2377 UNC1215 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 3.99
10.1038/NCHEMBIO.2377 UNC1215 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry L3MBTL3 pKd (dissociation constant, -log10) 6.30
Ta Structure Name Drugbank ID
0.5980 Benzylfentanyl DB09182
0.5845 Cobimetinib DB05239
0.5755 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.5537 OPC-28326 DB05461
0.5303 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.5273 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide DB02565
0.5200 Bamipine DB13489
0.5125 XL-888 DB12981
0.5096 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5088 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07316
0.5078 Camicinal DB12567
0.5041 4-Phenylfentanyl DB09168
0.5041 Indoramin DB08950
0.4961 Pomalidomide DB08910
0.4956 CX516 DB06247