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

CHEMBL1324197

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
COc1cc(-c2noc(C)c2/C=C/c2ccc(N)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1324197
Phase Preclinical
Structure Type MOL
InChI Key NMFFIKLBSDHAPC-JXMROGBWSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.43
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.65
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 C21H22N2O4
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

EC50 7 meas. best 6.56
IC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.56 6.44 277.0 4
BJ
CHEMBL614358
 EC50 6.46 6.4033 344.0 3
Unchecked
CHEMBL612545
 IC50 6.02 6.02 964.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 277.0 nM 6.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 335.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
BJ EC50 = 344.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 362.0 nM 6.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 380.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 469.0 nM 6.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 509.0 nM 6.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 964.33 nM 6.02 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -

Data from ChEMBL 36 via Core Engine