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Compound Detail

CHEMBL3260853

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COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260853
Phase Preclinical
Structure Type MOL
InChI Key SGTICZUBRHDIMI-QKDODKLFSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

665.1
MW (Da)
2.73
ALogP
7
HBA
6
HBD
204.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33ClN4O9
MW 665.10
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.24

Activity Summary

Ki 7 meas. best 5.89
IC50 5 meas. best 5.2
Kd 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catenin beta-1
CHEMBL5866
 Kd 6.38 6.38 418.0 1
Catenin beta-1
CHEMBL5866
 Ki 5.89 5.7575 1300.0 4
TCF4-CTNNB1 complex
CHEMBL3885541
 Ki 5.87 5.87 1360.0 1
Catenin beta-1
CHEMBL5866
 IC50 5.2 5.01 6300.0 2
Unchecked
CHEMBL612545
 Ki 4.06 4.06 86630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catenin beta-1 Kd = 418.0 nM 6.38 Binding affinity to beta-Catenin (unknown origin) assessed as dissociation const... 36183504
Catenin beta-1 Ki = 1300.0 nM 5.89 Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... 25985283
Catenin beta-1 Ki = 1360.0 nM 5.87 Competitive binding affinity to human beta-catenin (142 to 686) assessed as inhi... 24751445
TCF4-CTNNB1 complex Ki = 1360.0 nM 5.87 Inhibition of wild type beta-Catenin (142 to 686 residues) (unknown origin)/C-te... 36183504
Catenin beta-1 Ki = 1400.0 nM 5.85 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Catenin beta-1 Ki = 3800.0 nM 5.42 Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... 30856332
Catenin beta-1 IC50 = 6300.0 nM 5.2 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Catenin beta-1 IC50 = 15000.0 nM 4.82 Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... 30856332
Unchecked Ki = 86630.0 nM 4.06 Inhibition of human beta-Catenin (138 to 686 residues)/C-terminal fluorescein-la... 36183504

Literature References

PubMed DOI Target Context # Activities
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 5
30856332 10.1021/acs.jmedchem.9b00147 Catenin beta-1 2
24751445 10.1016/j.bmcl.2014.03.095 Catenin beta-1 1
36183504 10.1016/j.ejmech.2022.114789 Catenin beta-1 1
36183504 10.1016/j.ejmech.2022.114789 TCF4-CTNNB1 complex 1
36183504 10.1016/j.ejmech.2022.114789 Catenin beta-1/Cadherin-1 1
36183504 10.1016/j.ejmech.2022.114789 Unchecked 1
36183504 10.1016/j.ejmech.2022.114789 SW480 1

Data from ChEMBL 36 via Core Engine