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Compound Detail

CHEMBL1518374

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O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1518374
Phase Preclinical
Structure Type MOL
InChI Key HMSBOTBYKOECEA-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.23
ALogP
7
HBA
0
HBD
106.1
PSA (Ų)
0.42
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 C25H21N3O6
MW 459.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.57

Activity Summary

IC50 7 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO E1/E2
CHEMBL3137290
 IC50 5.71 5.71 1930.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.54 5.385 2860.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.4 5.285 3964.1 2
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 4.92 4.92 12045.0 1
Unchecked
CHEMBL612545
 IC50 4.03 4.03 93100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO E1/E2 IC50 = 1930.0 nM 5.71 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 = 2860.0 nM 5.54 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3964.06 nM 5.4 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 = 5920.0 nM 5.23 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 6802.0 nM 5.17 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 12045.0 nM 4.92 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
Unchecked IC50 = 93100.0 nM 4.03 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -

Data from ChEMBL 36 via Core Engine