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Compound Detail

CHEMBL1567402

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CCOC(=O)c1c(OCC)[nH]c2c1cc(O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1567402
Phase Preclinical
Structure Type MOL
InChI Key NGUJCLQFUIRSTR-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.60
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4
MW 299.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 6.03
EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.03 6.03 935.4 1
Protein RecA
CHEMBL1741171
 EC50 5.58 5.58 2640.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.08 4.915 8270.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 4.77 4.77 17100.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.57 4.57 27100.0 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 = 935.42 nM 6.03 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Protein RecA EC50 = 2640.0 nM 5.58 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 8270.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 17100.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 17900.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 27100.0 nM 4.57 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine