iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1695

Identifiers

  • Canonical SMILES: 
    Cc1sc2ncnc(NN=Cc3c(O)ccc4ccccc34)c2c1C
  • IUPAC name: 
    1-[(1E)-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}hydrazin-1-ylidene)methyl]naphthalen-2-ol
  • InChi: 
    InChI=1S/C19H16N4OS/c1-11-12(2)25-19-17(11)18(20-10-21-19)23-22-9-15-14-6-4-3-5-13(14)7-8-16(15)24/h3-10,24H,1-2H3,(H,20,21,23)
  • InChiKey: 
    ZHLIBGVCPIYWGR-UHFFFAOYSA-N

External links


3092704
CHEMBL2311887

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 348.10 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 5.56
TPSA 70.40
RB 3
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 32 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.4444 DDP-225 DB05642
0.4167 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE DB08777
0.4079 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.3942 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.3808 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3664 PRX-08066 DB05607
0.3552 MAX-40279 DB15191
0.3542 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.3412 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide DB07397
0.3400 Sufugolix DB06494
0.3386 N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide DB08123
0.3374 Relugolix DB11853
0.3318 Apilimod DB05611
0.3296 Apitolisib DB12180
0.3296 Pictilisib DB11663