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Compound Detail

CHEMBL1361703

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COc1ccccc1CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12

Basic Information

ChEMBL ID CHEMBL1361703
Phase Preclinical
Structure Type MOL
InChI Key LHUVKNSYJXRVJA-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.98
ALogP
6
HBA
1
HBD
90.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O5
MW 416.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.53

Activity Summary

IC50 10 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.69 5.69 2041.0 1
SUMO-activating enzyme
CHEMBL2095174
IC50 5.27 5.12 5420.0 2
SUMO E1/E2
CHEMBL3137290
IC50 5.24 5.24 5800.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
IC50 5.24 5.24 5794.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
IC50 5.15 5.15 7110.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.11 4.875 7830.0 2
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
IC50 4.97 4.97 10713.0 1
Unchecked
CHEMBL612545
IC50 4.22 4.22 60200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2041.05 nM 5.69 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
SUMO-activating enzyme IC50 = 5420.0 nM 5.27 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Protein-tyrosine kinase 2-beta IC50 = 5794.0 nM 5.24 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
SUMO E1/E2 IC50 = 5800.0 nM 5.24 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 7110.0 nM 5.15 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 7830.0 nM 5.11 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 10713.0 nM 4.97 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
SUMO-activating enzyme IC50 = 10630.0 nM 4.97 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 22700.0 nM 4.64 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 60200.0 nM 4.22 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -

Data from ChEMBL 36 via Core Engine