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Compound Detail

CHEMBL1376711

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O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1376711
Phase Preclinical
Structure Type MOL
InChI Key IAYFTVLDDWMEDT-XYOKQWHBSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
2.25
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9FN2O3S
MW 316.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.00

Activity Summary

IC50 8 meas. best 5.92
EC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.92 5.26 1200.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 5.87 5.87 1360.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.48 5.415 3330.0 2
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 5.08 5.08 8215.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.98 4.98 10415.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.96 4.96 11056.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.81 4.81 15600.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 1200.0 nM 5.92 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Dual specificity protein phosphatase 6 IC50 = 1360.0 nM 5.87 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 3330.0 nM 5.48 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 4450.0 nM 5.35 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 8215.0 nM 5.08 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
RNA-binding protein pos-1 EC50 = 10415.0 nM 4.98 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Zinc finger protein mex-5 EC50 = 11056.0 nM 4.96 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Envelope glycoprotein gp160 IC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of pig heart MDH using chaperonin as substrate 24418775
GroEL/GroES IC50 = 25000.0 nM 4.6 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 24418775

Literature References

PubMed DOI Target Context # Activities
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1

Data from ChEMBL 36 via Core Engine