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Compound Detail

CHEMBL1584476

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S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1584476
Phase Preclinical
Structure Type MOL
InChI Key KNKOSBLAZUXOAT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.2
MW (Da)
3.72
ALogP
3
HBA
0
HBD
25.6
PSA (Ų)
0.77
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 C15H14BrNO2S
MW 352.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.52

Activity Summary

EC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.6 6.4367 251.0 3
H4
CHEMBL1075452
 EC50 4.73 4.73 18629.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 251.0 nM 6.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 378.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 507.0 nM 6.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
H4 EC50 = 18629.0 nM 4.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine