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Compound Detail

CHEMBL1541779

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Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1541779
Phase Preclinical
Structure Type MOL
InChI Key ZHDLUAUXYMUFKZ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.16
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO5
MW 343.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

EC50 4 meas. best 4.91
IC50 4 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA repair nuclease/redox regulator APEX1
CHEMBL5619
 IC50 5.15 5.15 7070.0 1
BJ
CHEMBL614358
 EC50 4.91 4.6567 12191.0 3
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 4.66 4.66 21900.0 1
Unchecked
CHEMBL612545
 EC50 4.66 4.66 21761.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 4.62 4.62 23774.0 1
Estrogen receptor
CHEMBL206
 IC50 4.49 4.49 32131.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA repair nuclease/redox regulator APEX1 IC50 = 7070.0 nM 5.15 Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-strand... 28161249
BJ EC50 = 12191.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 21761.0 nM 4.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 21900.0 nM 4.66 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
BJ EC50 = 23581.0 nM 4.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 23774.0 nM 4.62 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
Estrogen receptor IC50 = 32131.94 nM 4.49 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -
BJ EC50 = 36886.0 nM 4.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
28161249 10.1016/j.bmc.2017.01.028 DNA repair nuclease/redox regulator APEX1 1

Data from ChEMBL 36 via Core Engine