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Compound Detail

CHEMBL3589160

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c1ccc2c(c1)c1nc3nonc3nc1n2CCc1nn[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589160
Phase Preclinical
Structure Type MOL
InChI Key GQIVONMEFNDYFD-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
0.88
ALogP
9
HBA
1
HBD
124.1
PSA (Ų)
0.52
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 C13H9N9O
MW 307.28
Aromatic Rings 5
Heavy Atoms 23
NP-Likeness -1.68

Activity Summary

IC50 7 meas. best 4.58
Ki 7 meas. best 4.77
EC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catenin beta-1
CHEMBL5866
 Ki 4.77 4.6375 17000.0 4
SW480
CHEMBL612544
 EC50 4.7 4.7 20000.0 1
Unchecked
CHEMBL612545
 IC50 4.58 4.35 26000.0 2
HCT-116
CHEMBL394
 EC50 4.51 4.51 31000.0 1
HCT-116
CHEMBL394
 IC50 4.51 4.51 31000.0 1
Molecular identity unknown
CHEMBL612546
 Ki 4.28 4.28 52000.0 1
TCF4-CTNNB1 complex
CHEMBL3885541
 Ki 4.12 4.12 76000.0 1
Catenin beta-1
CHEMBL5866
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catenin beta-1 Ki = 17000.0 nM 4.77 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Catenin beta-1 Ki = 18000.0 nM 4.75 Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... 25985283
Catenin beta-1 Ki = 18000.0 nM 4.75 Binding affinity to beta catenin (unknown origin) assessed as inhibition constan... 33822624
SW480 EC50 = 20000.0 nM 4.7 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 33569941
Unchecked IC50 = 26000.0 nM 4.58 Inhibition of interaction of beta-catenin (unknown origin) transfected in Wnt-ac... 25985283
HCT-116 EC50 = 31000.0 nM 4.51 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 33569941
HCT-116 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... 25985283
Catenin beta-1 Ki = 53000.0 nM 4.28 Inhibition of human beta-catenin V511S mutant/human wild-type Tcf4 interaction a... 25985283
Molecular identity unknown Ki = 52000.0 nM 4.28 Inhibition of beta-catenin (unknown origin) transfected in Wnt-activated HEK293 ... 25985283
Catenin beta-1 IC50 = 76000.0 nM 4.12 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Unchecked IC50 = 76000.0 nM 4.12 Inhibition of Wnt/beta-catenin signaling pathway in human COLO 320DM cells asses... 33822624
TCF4-CTNNB1 complex Ki = 76000.0 nM 4.12 Inhibition of beta catenin/Tcf4 (unknown origin) assessed as inhibition constant 33569941

Literature References

PubMed DOI Target Context # Activities
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 8
25985283 10.1021/acs.jmedchem.5b00223 SW480 5
25985283 10.1021/acs.jmedchem.5b00223 Unchecked 1
25985283 10.1021/acs.jmedchem.5b00223 HCT-116 1
25985283 10.1021/acs.jmedchem.5b00223 Molecular identity unknown 1
33822624 10.1021/acs.jmedchem.0c01799 Unchecked 1
33822624 10.1021/acs.jmedchem.0c01799 Catenin beta-1/Cadherin-1 1
33822624 10.1021/acs.jmedchem.0c01799 Catenin beta-1 1
33569941 10.1021/acs.jmedchem.0c01901 SW480 1
33569941 10.1021/acs.jmedchem.0c01901 HCT-116 1
33569941 10.1021/acs.jmedchem.0c01901 TCF4-CTNNB1 complex 1

Data from ChEMBL 36 via Core Engine