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Compound Detail

CHEMBL1426947

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COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1426947
Phase Preclinical
Structure Type MOL
InChI Key YQWCYYGWDGXWFA-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
2.55
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO4
MW 283.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.60

Activity Summary

IC50 7 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 6.15 5.91 703.8 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.93 5.93 1170.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 5.39 5.39 4055.9 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.35 5.35 4433.9 1
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.04 5.04 9050.0 1
Estrogen receptor
CHEMBL206
 IC50 4.92 4.92 11983.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 703.8 nM 6.15 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1170.0 nM 5.93 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -
Estrogen receptor beta IC50 = 2151.52 nM 5.67 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 4055.9 nM 5.39 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 4433.85 nM 5.35 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Ephrin type-A receptor 4 IC50 = 9050.0 nM 5.04 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -
Estrogen receptor IC50 = 11982.99 nM 4.92 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Data from ChEMBL 36 via Core Engine