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Compound Detail

CHEMBL1497812

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COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1497812
Phase Preclinical
Structure Type MOL
InChI Key QMKBNQSBQGDFHU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
3.61
ALogP
5
HBA
2
HBD
77.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29BrN4O3
MW 477.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 5 meas. best 5.42
EC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catenin beta-1
CHEMBL5866
 IC50 5.42 5.42 3850.0 1
Unchecked
CHEMBL612545
 IC50 5.34 4.9775 4560.0 4
Unchecked
CHEMBL612545
 EC50 5.11 4.97 7792.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catenin beta-1 IC50 = 3850.0 nM 5.42 PUBCHEM_BIOASSAY: High Throughput Imaging Assay for Beta-Casein. High Throughput... -
Unchecked IC50 = 4560.0 nM 5.34 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 7792.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 8880.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 12246.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 12937.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 22400.0 nM 4.65 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine