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Compound Detail

CHEMBL1457690

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COc1ccc(-[n+]2c(-c3ccc(Cl)cc3)cn3c2CCc2ccccc2-3)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1457690
Phase Preclinical
Structure Type MOL
InChI Key QEPUEYAFKJNCPP-UHFFFAOYSA-M
Parent Compound CHEMBL1621585
Active Moiety CHEMBL1621585
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
5.18
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20BrClN2O
MW 467.79
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 5.75
EC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.62 6.62 240.0 1
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.75 5.75 1780.0 1
Unchecked
CHEMBL612545
 IC50 5.5 4.885 3180.0 4
Galanin receptor type 3
CHEMBL2731
 IC50 5.3 5.3 5022.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.13 5.13 7359.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 4.99 4.99 10260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 240.0 nM 6.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Zinc finger protein GLI1 IC50 = 1780.0 nM 5.75 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -
Unchecked IC50 = 3180.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Galanin receptor type 3 IC50 = 5022.0 nM 5.3 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
Neuropeptide Y receptor type 1 IC50 = 7359.0 nM 5.13 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -
Neuropeptide Y receptor type 2 IC50 = 10260.0 nM 4.99 PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor ... -
Unchecked IC50 = 16350.0 nM 4.79 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 19410.0 nM 4.71 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 28600.0 nM 4.54 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -

Data from ChEMBL 36 via Core Engine