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Compound Detail

CHEMBL1384292

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O=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1384292
Phase Preclinical
Structure Type MOL
InChI Key BBDGFZNYUFZNHK-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
2.57
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.94
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 C17H16FNO3
MW 301.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.46

Activity Summary

EC50 5 meas. best 6.95
IC50 4 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.95 6.732 113.0 5
Krueppel-like factor 5
CHEMBL1293249
 IC50 6.37 6.37 423.5 1
Unchecked
CHEMBL612545
 IC50 6.17 6.01 675.0 2
Jurkat
CHEMBL397
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 113.0 nM 6.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 151.0 nM 6.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 258.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 316.0 nM 6.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Krueppel-like factor 5 IC50 = 423.5 nM 6.37 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 675.0 nM 6.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Jurkat IC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 1420.0 nM 5.85 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -

Data from ChEMBL 36 via Core Engine