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Compound Detail

CHEMBL2323032

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On1ncc2cc(CCc3nn[nH]n3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323032
Phase Preclinical
Structure Type MOL
InChI Key YGDLGRHJAGOPII-UHFFFAOYSA-N
4
Targets
18
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

230.2
MW (Da)
0.57
ALogP
6
HBA
2
HBD
92.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N6O
MW 230.23
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.13

Activity Summary

Ki 11 meas. best 5.52
IC50 4 meas. best 6.3
Kd 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catenin beta-1
CHEMBL5866
 IC50 6.3 5.595 500.0 2
Catenin beta-1
CHEMBL5866
 Kd 6.28 6.28 530.0 3
Catenin beta-1
CHEMBL5866
 Ki 5.52 5.4875 3000.0 4
TCF4/beta-catenin
CHEMBL3038511
 Ki 5.51 5.465 3100.0 2
TCF4-CTNNB1 complex
CHEMBL3885541
 Ki 5.5 5.5 3140.0 1
Cadherin-1/Transcription factor 7-like 2
CHEMBL3885533
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catenin beta-1 IC50 = 500.0 nM 6.3 Inhibition of beta catenin (unknown origin) 33822624
Catenin beta-1 Kd = 530.0 nM 6.28 Binding affinity to beta catenin ARD (142 to 686 residues) (unknown origin) asse... 35581674
Catenin beta-1 Kd = 530.0 nM 6.28 Binding affinity to human beta-catenin (138 to 686 residues) assessed as dissoci... 35841828
Catenin beta-1 Kd = 531.0 nM 6.28 Displacement of biotinylated TCF4 from wild type beta-Catenin (unknown origin) a... 36183504
Catenin beta-1 Ki = 3000.0 nM 5.52 Binding affinity to beta catenin ARD (142 to 686 residues) (unknown origin) asse... 35581674
TCF4/beta-catenin Ki = 3100.0 nM 5.51 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence pola... 24900664
Catenin beta-1 Ki = 3100.0 nM 5.51 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Catenin beta-1 Ki = 3140.0 nM 5.5 Competitive binding affinity to human beta-catenin (142 to 686) assessed as inhi... 24751445
TCF4-CTNNB1 complex Ki = 3140.0 nM 5.5 Inhibition of wild type beta-Catenin (142 to 686 residues) (unknown origin)/C-te... 36183504
TCF4/beta-catenin Ki = 3800.0 nM 5.42 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay 24900664
Catenin beta-1 Ki = 3800.0 nM 5.42 Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... 25985283
Catenin beta-1 IC50 = 13000.0 nM 4.89 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Cadherin-1/Transcription factor 7-like 2 Ki = 100000.0 nM 4.0 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by fluorescenc... 24900664

Literature References

PubMed DOI Target Context # Activities
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 5
24900664 10.1021/ml300367f Unchecked 4
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 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
24751445 10.1016/j.bmcl.2014.03.095 Catenin beta-1 1
35841828 10.1016/j.bmc.2022.116920 Catenin beta-1 1
33822624 10.1021/acs.jmedchem.0c01799 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

Data from ChEMBL 36 via Core Engine