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Compound Detail

CHEMBL1598445

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COc1ccc(OCc2cccc(C(=O)Nc3cc(C)on3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1598445
Phase Preclinical
Structure Type MOL
InChI Key QQAVADRQQYEFOH-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.82
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O4
MW 338.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 6.8
EC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.8 5.5067 160.0 3
Unchecked
CHEMBL612545
 EC50 5.01 5.01 9852.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 3770.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked EC50 = 9852.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 50600.0 nM 4.3 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine