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

CHEMBL1362588

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
CC1=CC(C)(C)Nc2ccc(OC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1362588
Phase Preclinical
Structure Type MOL
InChI Key DEMJJYFBHAUQOA-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.88
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4
MW 390.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

IC50 3 meas. best 5.92
EC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.34 1190.0 3
Unchecked
CHEMBL612545
 EC50 5.12 5.105 7552.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1190.0 nM 5.92 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 6850.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked EC50 = 7552.0 nM 5.12 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 8179.0 nM 5.09 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 11500.0 nM 4.94 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine