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Compound Detail

CHEMBL254381

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Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254381
Phase Preclinical
Structure Type MOL
InChI Key JJEDWBQZCRESJL-DEDYPNTBSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.14
ALogP
4
HBA
1
HBD
63.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O3
MW 320.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.60

Activity Summary

Kd 8 meas. best 6.35
Ki 4 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TCF4/beta-catenin
CHEMBL3038511
 Kd 6.35 6.35 450.0 1
TCF4-CTNNB1 complex
CHEMBL3885541
 Kd 6.35 6.35 450.0 2
Catenin beta-1
CHEMBL5866
 Kd 6.35 6.35 450.0 4
Unchecked
CHEMBL612545
 Kd 6.35 6.35 450.0 1
Catenin beta-1
CHEMBL5866
 Ki 5.75 5.18 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catenin beta-1 Kd = 450.0 nM 6.35 Inhibition of Tcf4 binding to beta-catenin (unknown origin) 23566764
Unchecked Kd = 450.0 nM 6.35 Inhibition of Wnt/beta-catenin (unknown origin) 26182238
TCF4-CTNNB1 complex Kd = 450.0 nM 6.35 Inhibition of His6 tagged Tcf4 1-53/beta catenin (unknown origin) interaction by... 26944615
TCF4/beta-catenin Kd = 450.0 nM 6.35 Inhibition of TCF-4 ( 1 to 56 residues) (unknown origin) binding to beta-catenin... -
Catenin beta-1 Kd = 450.0 nM 6.35 Binding affinity to beta catenin ARD (134 to 671 residues) (unknown origin) asse... 35581674
Catenin beta-1 Kd = 450.0 nM 6.35 Binding affinity to beta-catenin (134 to 671 residues) (unknown origin) expresse... 35841828
TCF4-CTNNB1 complex Kd = 450.0 nM 6.35 Binding affinity to beta catenin/N-terminal His-tagged Tcf-4 (unknown origin) as... 33822624
Catenin beta-1 Kd = 450.0 nM 6.35 Binding affinity to beta-Catenin (unknown origin) assessed as dissociation const... 36183504
Catenin beta-1 Ki = 1800.0 nM 5.75 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Catenin beta-1 Ki = 24390.0 nM 4.61 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 2
18075579 10.1038/nature06526 Catenin beta-1 1
23566764 10.1016/j.bmc.2013.02.050 Catenin beta-1 1
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 1
26182238 10.1021/acs.jmedchem.5b00460 Unchecked 1
26944615 10.1016/j.bmcl.2016.02.064 TCF4-CTNNB1 complex 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
35841828 10.1016/j.bmc.2022.116920 Catenin beta-1 1
33822624 10.1021/acs.jmedchem.0c01799 TCF4-CTNNB1 complex 1
36183504 10.1016/j.ejmech.2022.114789 TCF4-CTNNB1 complex 1
36183504 10.1016/j.ejmech.2022.114789 Catenin beta-1 1

Data from ChEMBL 36 via Core Engine