iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 388

Identifiers

  • Canonical SMILES: 
    CC(C)c1cn(nn1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1)C(O)=O
  • InChi: 
    InChI=1S/C26H25Cl3N6O5/c1-13(2)20-12-35(33-32-20)26(40)30-10-19(25(38)39)31-23(36)21-18(28)9-15-11-34(8-7-17(15)22(21)29)24(37)14-3-5-16(27)6-4-14/h3-6,9,12-13,19H,7-8,10-11H2,1-2H3,(H,30,40)(H,31,36)(H,38,39)/t19-/m0/s1
  • InChiKey: 
    SKGPBPZLKJVETD-IBGZPJMESA-N

External links


168318302

External search

Bibliography (3)

Publication Name
Zhong M, Hanan EJ, Shen W, Bui M, Arkin MR, Barr KJ, Evanchik MJ, Hoch U, Hyde J, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Structure-activity relationship (SAR) of the α-amino acid residue of potent tetrahydroisoquinoline (THIQ)-derived LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 1q
Huang J, Gurung B, Wan B, Matkar S, Veniaminova NA, Wan K, Merchant JL, Hua X, Lei M. . The same pocket in menin binds both MLL and JUND but has opposite effects on transcription. Nature. Compound test
Huang J, Gurung B, Wan B, Matkar S, Veniaminova NA, Wan K, Merchant JL, Hua X, Lei M. . The same pocket in menin binds both MLL and JUND but has opposite effects on transcription. Nature. Compound test

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.51 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 606.10 g/mol
HBA 11
HBD 3
HBA + HBD 14
AlogP 3.92
TPSA 146.52
RB 7
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
3 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21109434 1q ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.51
Ta Structure Name Drugbank ID
0.4624 JNJ-54175446 DB15358
0.4609 Lifitegrast DB11611
0.4449 PF-06821497 DB14799
0.4265 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4244 Proglumetacin DB13527
0.4148 Talmapimod DB05412
0.4147 Icatibant DB06196
0.4132 Quinaprilat DB14217
0.4099 Quinapril DB00881
0.4093 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.4093 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.4082 Histrelin DB06788
0.4026 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4009 Moexiprilat DB14210
0.4000 Taspoglutide DB14027