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Compound Detail

CHEMBL1320181

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CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1320181
Phase Preclinical
Structure Type MOL
InChI Key FCEWTMLZJKEGGF-UDWIEESQSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

521.4
MW (Da)
5.67
ALogP
5
HBA
2
HBD
108.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21BrN2O5
MW 521.37
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

IC50 12 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 6.33 6.33 471.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 6.11 5.73 775.0 7
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.62 5.465 2414.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.27 5.27 5400.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 4.35 4.35 44300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 471.0 nM 6.33 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 775.0 nM 6.11 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1303.12 nM 5.88 PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1740.0 nM 5.76 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2414.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3779.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3968.83 nM 5.4 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4940.0 nM 5.31 PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 5400.0 nM 5.27 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 44300.0 nM 4.35 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -

Data from ChEMBL 36 via Core Engine