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Compound Detail

CHEMBL1222314

THIOPHENE CARBOXYLIC ACID
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Basic Information

ChEMBL ID CHEMBL1222314
Name THIOPHENE CARBOXYLIC ACID
Phase Preclinical
Structure Type MOL
InChI Key QERYCTSHXKAMIS-UHFFFAOYSA-N
2
Targets
15
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

128.2
MW (Da)
1.45
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H4O2S
MW 128.15
Aromatic Rings 1
Heavy Atoms 8
NP-Likeness -1.59

Activity Summary

EC50 13 meas. best 7.1
IC50 1 meas. best 5.11
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.1 6.5008 80.0 13
D-amino-acid oxidase
CHEMBL5485
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 80.0 nM 7.1 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-9... 18625766
Hepatitis C virus EC50 = 160.0 nM 6.8 Antiviral activity against Hepatitis C virus GT-1b harboring NS5B polymerase C31... 19273674
Hepatitis C virus EC50 = 160.0 nM 6.8 Antiviral activity against Hepatitis C virus GT-1b harboring wild type NS5B poly... 19273674
Hepatitis C virus EC50 = 290.0 nM 6.54 Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH6 ... 18625766
Hepatitis C virus EC50 = 300.0 nM 6.52 Antiviral activity against Hepatitis C virus GT-1a harboring NS5B polymerase C31... 19273674
Hepatitis C virus EC50 = 300.0 nM 6.52 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh5-... 18625766
Hepatitis C virus EC50 = 340.0 nM 6.47 Antiviral activity against Hepatitis C virus GT-1a harboring NS5B polymerase C31... 19273674
Hepatitis C virus EC50 = 390.0 nM 6.41 Antiviral activity against Hepatitis C virus GT-1a harboring NS5B polymerase C31... 19273674
Hepatitis C virus EC50 = 390.0 nM 6.41 Antiviral activity against Hepatitis C virus GT-1a harboring NS5B polymerase L39... 19273674
Hepatitis C virus EC50 = 530.0 nM 6.28 Antiviral activity against Hepatitis C virus GT-1a harboring NS5B polymerase M41... 19273674
Hepatitis C virus EC50 = 580.0 nM 6.24 Antiviral activity against Hepatitis C virus GT-1a harboring NS5B polymerase L39... 19273674
Hepatitis C virus EC50 = 600.0 nM 6.22 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-M... 18625766
Hepatitis C virus EC50 = 630.0 nM 6.2 Antiviral activity against Hepatitis C virus GT-1a harboring wild type NS5B poly... 19273674
D-amino-acid oxidase IC50 = 7800.0 nM 5.11 Inhibition of human DAO using D-serine as substrate after 20 mins in presence of... 30265959

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
19273674 10.1128/aac.01598-08 Hepatitis C virus 9
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
18625766 10.1128/aac.01534-07 Hepatitis C virus 4
18625766 10.1128/aac.01534-07 ADMET 4
17072304 10.1038/nchembio831 Beta-lactamase 1
30265959 10.1016/j.ejmech.2018.09.040 D-amino-acid oxidase 1
30343193 10.1016/j.ejmech.2018.10.027 Unchecked 1

Data from ChEMBL 36 via Core Engine