iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1700

Identifiers

  • Canonical SMILES: 
    CCN(CC)c1ccc(C=C2/CCC(C=NN=Cc3cccnc3)=C2N2CCOCC2)cc1
  • IUPAC name: 
    N,N-diethyl-4-{[(1E)-2-(morpholin-4-yl)-3-[(1E)-[(E)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl]cyclopent-2-en-1-ylidene]methyl}aniline
  • InChi: 
    InChI=1S/C27H33N5O/c1-3-31(4-2)26-11-7-22(8-12-26)18-24-9-10-25(27(24)32-14-16-33-17-15-32)21-30-29-20-23-6-5-13-28-19-23/h5-8,11-13,18-21H,3-4,9-10,14-17H2,1-2H3
  • InChiKey: 
    IFUPFELSZJZFLF-UHFFFAOYSA-N

External links


3528394
CHEMBL2311893

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 38

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.52 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 443.27 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 3.33
TPSA 53.32
RB 8
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 38 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.3504 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3433 Daporinad DB12731
0.3394 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3304 Terbogrel DB12204
0.3292 GTS-21 DB05708
0.3273 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide DB01865
0.3267 MGB-BP-3 DB12892
0.3250 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine DB08642
0.3246 Rocacetrapib DB15437
0.3232 Mesobiliverdin IV alpha DB04363
0.3218 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE DB07124
0.3160 Lisuride DB00589
0.3148 Tucidinostat DB06334
0.3132 CP-724714 DB12302
0.3128 Brilliant green cation DB11279