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Compound Detail

CHEMBL1864040

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COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1864040
Phase Preclinical
Structure Type MOL
InChI Key NMBZWZAYUOJWRS-ZMOGYAJESA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
4.51
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrN2O4
MW 455.31
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

EC50 10 meas. best 6.62
IC50 4 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.62 5.4457 239.0 7
Unchecked
CHEMBL612545
 IC50 5.55 5.5 2840.0 2
BJ
CHEMBL614358
 EC50 5.04 4.87 9046.0 2
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 4.42 4.42 37900.0 1
Prothrombin
CHEMBL4471
 IC50 4.17 4.17 68300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 239.0 nM 6.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 2840.0 nM 5.55 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked EC50 = 2973.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 3560.0 nM 5.45 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Unchecked EC50 = 6788.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 7234.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 9046.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 16346.0 nM 4.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 17479.0 nM 4.76 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 20083.0 nM 4.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 37900.0 nM 4.42 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Prothrombin IC50 = 68300.0 nM 4.17 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -

Data from ChEMBL 36 via Core Engine