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Compound Detail

CHEMBL1544797

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COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1544797
Phase Preclinical
Structure Type MOL
InChI Key QQALCZKCRPGYCZ-FWSOMWAYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
4.67
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.52
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 C28H27NO5
MW 457.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.15

Activity Summary

EC50 9 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.36 5.765 435.0 4
Unchecked
CHEMBL612545
 EC50 5.58 5.3125 2654.0 4
Heat shock factor protein 1
CHEMBL5313
 EC50 5.08 5.08 8352.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 435.0 nM 6.36 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2038.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2230.0 nM 5.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2654.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2750.0 nM 5.56 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
BJ EC50 = 4400.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Heat shock factor protein 1 EC50 = 8352.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 8615.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 9233.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -

Data from ChEMBL 36 via Core Engine