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Compound Detail

CHEMBL1467533

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CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1467533
Phase Preclinical
Structure Type MOL
InChI Key OCUQLQJBENUXHZ-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.09
ALogP
5
HBA
1
HBD
61.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

EC50 6 meas. best 6.92
IC50 4 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.92 6.49 121.0 3
BJ
CHEMBL614358
 EC50 6.78 6.55 165.0 3
Unchecked
CHEMBL612545
 IC50 6.27 5.13 533.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 121.0 nM 6.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 165.0 nM 6.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 184.0 nM 6.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 284.0 nM 6.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 533.88 nM 6.27 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 745.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 1004.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 3970.0 nM 5.4 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 18500.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 76200.0 nM 4.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine