iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1659

Identifiers

  • Canonical SMILES: 
    CCCCN(CC)C(=O)Nc1sccc1C(O)=O
  • IUPAC name: 
    2-{[butyl(ethyl)carbamoyl]amino}thiophene-3-carboxylic acid
  • InChi: 
    InChI=1S/C12H18N2O3S/c1-3-5-7-14(4-2)12(17)13-10-9(11(15)16)6-8-18-10/h6,8H,3-5,7H2,1-2H3,(H,13,17)(H,15,16)
  • InChiKey: 
    QCLBVGLQKICMSD-UHFFFAOYSA-N

External links


63113481

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. 4603

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VEGF / VEGFR 4.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 270.10 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.26
TPSA 69.64
RB 6
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
22195565 4603 VGFR1
P17948
Biochemical assay chemiluminescent pIC50 (half maximal inhibitory concentration, -log10) 4.57
Ta Structure Name Drugbank ID
0.4726 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.4078 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid DB03670
0.3987 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.3886 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid DB02072
0.3750 MIP-1095 I-123 DB12994
0.3750 MIP-1095 I-131 DB14978
0.3732 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid DB03102
0.3668 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB07398
0.3468 Articaine DB09009
0.3377 CP-547632 DB12962
0.3359 N-Cyclohexyl-N'-(4-Iodophenyl)Urea DB02029
0.3352 PF-03382792 DB12949
0.3352 BMS-564929 DB07286
0.3333 ��-Hydroxythiofentanyl DB09170
0.3293 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087