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

CHEMBL1455468

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
C#CCOc1ccc(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1455468
Phase Preclinical
Structure Type MOL
InChI Key RRHWXYCUDOMINK-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.45
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17NO6
MW 391.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.06

Activity Summary

EC50 7 meas. best 6.64
IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.33 7.33 47.1 1
Unchecked
CHEMBL612545
 EC50 6.64 6.4375 231.0 4
BJ
CHEMBL614358
 EC50 6.03 5.7 942.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 47.11 nM 7.33 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 231.0 nM 6.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 234.0 nM 6.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 371.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 900.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 942.0 nM 6.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2720.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 3138.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine