Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1978733

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1978733
Phase Preclinical
Structure Type MOL
InChI Key LEHNGCPHFSETMC-CIAFOILYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.02
ALogP
6
HBA
1
HBD
65.0
PSA (Ų)
0.54
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 C20H21N3O3
MW 351.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 9 meas. best 5.62
EC50 5 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.14 5.298 720.0 5
Unchecked
CHEMBL612545
 IC50 5.62 4.9767 2400.0 6
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.19 5.115 6392.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 2400.0 nM 5.62 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 5200.0 nM 5.28 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Ubiquitin-conjugating enzyme E2 N IC50 = 6392.0 nM 5.19 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Unchecked EC50 = 7605.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 8011.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 8286.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8871.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Ubiquitin-conjugating enzyme E2 N IC50 = 9103.0 nM 5.04 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Unchecked IC50 = 9390.0 nM 5.03 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Bcl-2-related protein A1 IC50 = 11400.0 nM 4.94 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Unchecked IC50 = 16290.0 nM 4.79 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 25700.0 nM 4.59 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 28100.0 nM 4.55 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine