iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2468

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(s1)-c1ccccc1
  • IUPAC name: 
    5-phenylthiophene-2-carboxylic acid
  • InChi: 
    InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
  • InChiKey: 
    QGMFBCDNJUZQBZ-UHFFFAOYSA-N

External links


736494
CHEMBL3951007
JMG

External search

Bibliography (1)

Publication Name
Li Xiao-Ping, Harijan Rajesh K., Kahn Jennifer N., Schramm Vern L., Tumer Nilgun E.. . Small Molecule Inhibitors Targeting the Interaction of Ricin Toxin A Subunit with Ribosomes ACS Infectious Diseases. CC10501

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
RTA / 60S ribosomal subunit 3.74 toxin Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 204.02 g/mol
HBA 2
HBD 1
HBA + HBD 3
AlogP 3.19
TPSA 40.13
RB 2
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 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsinfecdis.0c00127 CC10501 RICI
P02879 		RLA2
P05387 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 3.57
10.1021/acsinfecdis.0c00127 CC10501 RICI
P02879 		RLA2
P05387 		Biochemical assay Depurination Inhibition pIC50 (half maximal inhibitory concentration, -log10) 3.74
Ta Structure Name Drugbank ID
0.5823 1-(4-thiophen-2-ylphenyl)methanamine DB07259
0.5448 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid DB03647
0.5252 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID DB08279
0.5034 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID DB07130
0.5034 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID DB07547
0.5000 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID DB07770
0.4867 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID DB07197
0.4834 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid DB03388
0.4787 2-(4-hydroxyphenyl)benzo[b]thiophen-6-ol DB08773
0.4737 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine DB07196
0.4421 1-(2,2'-bithiophen-5-yl)methanamine DB07094
0.4386 Protiofate DB13632
0.4354 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide DB07812
0.4286 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID DB08556
0.4220 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID DB07289