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Compound Detail

CHEMBL1426096

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CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1426096
Phase Preclinical
Structure Type MOL
InChI Key KALKZDFQSNIVEO-OVCLIPMQSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.3
MW (Da)
3.31
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17BrN2O6
MW 461.27
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.44

Activity Summary

IC50 7 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.62 5.305 2394.0 4
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.38 5.35 4198.0 2
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.23 5.23 5903.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2394.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4198.0 nM 5.38 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4777.0 nM 5.32 PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4852.77 nM 5.31 PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5757.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 5903.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 8816.96 nM 5.05 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -

Data from ChEMBL 36 via Core Engine