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

CHEMBL1443268

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
N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1443268
Phase Preclinical
Structure Type MOL
InChI Key MLXPZXPPRLGORZ-GRSHGNNSSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.3
MW (Da)
5.93
ALogP
3
HBA
1
HBD
70.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15BrFNO3
MW 452.28
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 15 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.32 5.4033 481.0 3
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.8 5.2 1600.0 10
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.78 5.78 1650.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 4.86 4.86 13700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 481.0 nM 6.32 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1600.0 nM 5.8 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 1650.0 nM 5.78 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2612.0 nM 5.58 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2661.0 nM 5.58 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3150.0 nM 5.5 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4860.0 nM 5.31 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 7713.0 nM 5.11 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 8800.0 nM 5.06 PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12586.36 nM 4.9 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 13700.0 nM 4.86 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 14611.0 nM 4.83 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 15654.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 18785.38 nM 4.73 PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 20500.0 nM 4.69 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine