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Compound Detail

CHEMBL1300558

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CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1300558
Phase Preclinical
Structure Type MOL
InChI Key BPOGOQXHEUCRFB-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.40
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FN2O5
MW 412.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

EC50 9 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.87 5.1722 1365.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1365.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 1365.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 1514.0 nM 5.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 2363.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 12558.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 22448.0 nM 4.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 22448.0 nM 4.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
Unchecked EC50 = 26600.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 26600.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -

Data from ChEMBL 36 via Core Engine