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Compound Detail

CHEMBL1429513

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COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1429513
Phase Preclinical
Structure Type MOL
InChI Key UJHCOWJYLLGOPD-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
3.83
ALogP
8
HBA
2
HBD
117.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O8
MW 456.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 9 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.1 4.73 7970.0 8
H9c2
CHEMBL614576
 IC50 4.84 4.84 14306.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7970.0 nM 5.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 14306.0 nM 4.84 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 17700.0 nM 4.75 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 23000.0 nM 4.64 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 24900.0 nM 4.6 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 41300.0 nM 4.38 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of B-ce... -

Data from ChEMBL 36 via Core Engine