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Compound Detail

CHEMBL1481413

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Cc1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1481413
Phase Preclinical
Structure Type MOL
InChI Key SFDNCCOPBNMFMD-RMKNXTFCSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
1.57
ALogP
4
HBA
2
HBD
102.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O4S
MW 320.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.44

Activity Summary

IC50 5 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.51 5.36 3120.0 4
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.24 5.24 5780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 3120.0 nM 5.51 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 3340.0 nM 5.48 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 4230.0 nM 5.37 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 5780.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 8370.0 nM 5.08 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -

Data from ChEMBL 36 via Core Engine