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Compound Detail

CHEMBL1507308

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CCNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1507308
Phase Preclinical
Structure Type MOL
InChI Key VGSXOJZTGNGMSP-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
2.79
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O4
MW 324.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.78

Activity Summary

IC50 6 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO E1/E2
CHEMBL3137290
 IC50 5.58 5.58 2630.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.55 4.9075 2820.0 4
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.36 5.36 4393.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO E1/E2 IC50 = 2630.0 nM 5.58 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 2820.0 nM 5.55 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 4393.81 nM 5.36 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 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 18500.0 nM 4.73 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 33600.0 nM 4.47 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -

Data from ChEMBL 36 via Core Engine