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Compound Detail

CHEMBL1530437

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CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1530437
Phase Preclinical
Structure Type MOL
InChI Key DZHXZSMPYUMPNL-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.52
ALogP
5
HBA
0
HBD
72.6
PSA (Ų)
0.63
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 C20H20N2O4
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.66

Activity Summary

IC50 7 meas. best 5.57
EC50 2 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO E1/E2
CHEMBL3137290
 IC50 5.57 5.57 2710.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.49 5.49 3264.5 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.31 4.9475 4920.0 4
Unchecked
CHEMBL612545
 EC50 4.83 4.83 14772.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16390.0 1
Kallikrein-7
CHEMBL2443
 EC50 4.64 4.64 22995.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO E1/E2 IC50 = 2710.0 nM 5.57 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3264.46 nM 5.49 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 4920.0 nM 5.31 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 12700.0 nM 4.9 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 13900.0 nM 4.86 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked EC50 = 14772.0 nM 4.83 PubChem BioAssay. Counterscreen for activators of kallikrein-7 (K7) zymogen: Flu... -
Unchecked IC50 = 16390.0 nM 4.79 PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 19200.0 nM 4.72 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Kallikrein-7 EC50 = 22995.0 nM 4.64 PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughp... -

Data from ChEMBL 36 via Core Engine