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Compound Detail

CHEMBL1433062

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COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1433062
Phase Preclinical
Structure Type MOL
InChI Key AVMJNCJSYBFURN-WBVHZDCISA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.8
MW (Da)
2.65
ALogP
6
HBA
0
HBD
77.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClN2O5
MW 386.79
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.33 6.33 469.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.08 6.08 833.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.6 5.6 2490.5 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.36 5.36 4350.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.08 5.08 8250.0 1
Estrogen receptor
CHEMBL206
 IC50 5.01 5.01 9784.9 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 4.83 4.83 14856.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.61 4.61 24400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 469.0 nM 6.33 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 833.0 nM 6.08 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Estrogen receptor beta IC50 = 2490.5 nM 5.6 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 4350.0 nM 5.36 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 8250.0 nM 5.08 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -
Estrogen receptor IC50 = 9784.89 nM 5.01 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 14856.0 nM 4.83 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 24400.0 nM 4.61 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine