iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1657

Identifiers

  • Canonical SMILES: 
    CCN(Cc1ccccc1)C(=O)Nc1sccc1C(O)=O
  • IUPAC name: 
    2-{[benzyl(ethyl)carbamoyl]amino}thiophene-3-carboxylic acid
  • InChi: 
    InChI=1S/C15H16N2O3S/c1-2-17(10-11-6-4-3-5-7-11)15(20)16-13-12(14(18)19)8-9-21-13/h3-9H,2,10H2,1H3,(H,16,20)(H,18,19)
  • InChiKey: 
    DLHWAOYAWWXEEW-UHFFFAOYSA-N

External links


63114056

External search

Bibliography (1)

Publication Name
Gautier B, Miteva MA, Goncalves V, Huguenot F, Coric P, Bouaziz S, Seijo B, Gaucher JF, Broutin I, Garbay C, Lesnard A, Rault S, Inguimbert N, Villoutreix BO, Vidal M. . Targeting the proangiogenic VEGF-VEGFR protein-protein interface with drug-like compounds by in silico and in vitro screening. Chemistry & biology. 4321

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 1

Targets

PPI family Best activity Diseases MMoA
VEGF / VEGFR 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 304.09 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.66
TPSA 69.64
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 2 0 0 1
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22195565 4321 VGFR1
P17948
Biochemical assay chemiluminescent pIC50 (half maximal inhibitory concentration, -log10) 4.74
22195565 4321 VGFR1
P17948
Biochemical assay chemiluminescent pIC50 (half maximal inhibitory concentration, -log10) 5.00
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
22195565 4321 WST-1 cell proliferation assay HUVEC 10.000 no
Ta Structure Name Drugbank ID
0.4171 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid DB03670
0.4088 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.3908 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID DB04645
0.3842 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID DB04644
0.3832 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid DB03102
0.3757 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID DB04642
0.3716 Metolazone DB00524
0.3668 Tinoridine DB13001
0.3604 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid DB02072
0.3583 AVE-2865 DB07396
0.3568 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid DB03647
0.3563 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID DB04643
0.3563 GLPG-0974 DB15406
0.3497 Quinethazone DB01325
0.3481 Fenquizone DB13708