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Compound Detail

CHEMBL2323028

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O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323028
Phase Preclinical
Structure Type MOL
InChI Key UPFLMJBXADQZST-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

315.7
MW (Da)
4.49
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10ClNO4
MW 315.71
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

Ki 8 meas. best 4.68
IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TCF4/beta-catenin
CHEMBL3038511
 Ki 4.68 4.395 21000.0 2
Catenin beta-1
CHEMBL5866
 Ki 4.68 4.395 21000.0 2
Unchecked
CHEMBL612545
 IC50 4.41 4.41 39000.0 1
Cadherin-1/Transcription factor 7-like 2
CHEMBL3885533
 Ki 4.23 4.145 59000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TCF4/beta-catenin Ki = 21000.0 nM 4.68 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay 24900664
Catenin beta-1 Ki = 21000.0 nM 4.68 Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... 25985283
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of interaction of beta-catenin (unknown origin) transfected in Wnt-ac... 25985283
Cadherin-1/Transcription factor 7-like 2 Ki = 59000.0 nM 4.23 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by alphascreen... 24900664
TCF4/beta-catenin Ki = 77000.0 nM 4.11 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence pola... 24900664
Catenin beta-1 Ki = 77000.0 nM 4.11 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Cadherin-1/Transcription factor 7-like 2 Ki = 87000.0 nM 4.06 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by fluorescenc... 24900664

Literature References

PubMed DOI Target Context # Activities
24900664 10.1021/ml300367f Unchecked 4
24900664 10.1021/ml300367f Adenomatous polyposis coli protein/Transcription factor 7-like 2 2
24900664 10.1021/ml300367f Cadherin-1/Transcription factor 7-like 2 2
24900664 10.1021/ml300367f TCF4/beta-catenin 2
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 2
25985283 10.1021/acs.jmedchem.5b00223 Unchecked 1
25985283 10.1021/acs.jmedchem.5b00223 SW480 1
25985283 10.1021/acs.jmedchem.5b00223 HCT-116 1
25985283 10.1021/acs.jmedchem.5b00223 HT-29 1
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 1

Data from ChEMBL 36 via Core Engine