iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1690

Identifiers

  • Canonical SMILES: 
    CCNc1nc(NCC)nc(n1)C(=O)NN
  • IUPAC name: 
    bis(ethylamino)-1,3,5-triazine-2-carbohydrazide
  • InChi: 
    InChI=1S/C8H15N7O/c1-3-10-7-12-5(6(16)15-9)13-8(14-7)11-4-2/h3-4,9H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)
  • InChiKey: 
    DJFDYAHDZXILCI-UHFFFAOYSA-N

External links


826430
CHEMBL1597979

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. 19

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 225.13 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP 0.18
TPSA 117.85
RB 5
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 19 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.4667 Tretamine DB14031
0.4000 Atrazine DB07392
0.3947 Meladrazine DB13272
0.3816 Terbutryn DB08215
0.3729 Altretamine DB00488
0.3457 (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile DB07551
0.3457 (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile DB07552
0.3192 Gedatolisib DB11896
0.3056 Dacarbazine DB00851
0.2953 PKI-179 DB13109
0.2889 Bimiralisib DB14846
0.2824 Enasidenib DB13874
0.2800 Oteracil DB03209
0.2703 Almitrine DB01430
0.2667 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE DB07319