Compound Detail

CHEMBL5416539

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CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416539
Phase	Preclinical
Structure Type	MOL
InChI Key	QQIAMXDPJRMMQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

728.9

MW (Da)

7.73

ALogP

HBA

HBD

109.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 6.18

Kd 1 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Catenin beta-1 CHEMBL5866	Kd	6.58	6.58	260.0	1
Beta catenin-BCL9 CHEMBL5482970	IC50	6.18	5.235	660.0	2
beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525	IC50	6.14	5.84	720.0	3
Catenin beta-1 CHEMBL5866	IC50	5.81	5.81	1560.0	1
CT26 CHEMBL613866	IC50	5.32	4.74	4740.0	2
HCT-116 CHEMBL394	IC50	5.03	5.03	9250.0	1
SW480 CHEMBL612544	IC50	4.79	4.79	16250.0	1

Parameter	Value	Units	Species
AUC	17434.7	ng.hr.mL-1	Rattus norvegicus
CL	66.2	mL.min-1.g-1	Mus musculus
CL	43.2	mL.min-1.g-1	Homo sapiens
CL	20.1	mL.min-1.kg-1	Rattus norvegicus
Cmax	9546.41	nM	Rattus norvegicus
T1/2	0.349	hr	Mus musculus
T1/2	0.5347	hr	Homo sapiens
T1/2	1.15	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Catenin beta-1	Kd	=	260.0	nM	6.58	Binding affinity to full-length beta-catenin (1 to 781 residues) (unknown origin...	36630177
Beta catenin-BCL9	IC50	=	660.0	nM	6.18	Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent mou...	36630177
beta-catenin-B-cell lymphoma 9 protein complex	IC50	=	720.0	nM	6.14	Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to ...	36630177
beta-catenin-B-cell lymphoma 9 protein complex	IC50	=	820.0	nM	6.09	Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent hum...	36630177
Catenin beta-1	IC50	=	1560.0	nM	5.81	Inhibition of beta-catenin transcriptional activity in human HCT-116 cells harbo...	36630177
CT26	IC50	=	4740.0	nM	5.32	Antiproliferative activity against Wnt-dependent mouse CT26 cells assessed as in...	36630177
beta-catenin-B-cell lymphoma 9 protein complex	IC50	=	5150.0	nM	5.29	Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent hum...	36630177
HCT-116	IC50	=	9250.0	nM	5.03	Antiproliferative activity against Wnt-dependent human HCT-116 cells assessed as...	36630177
SW480	IC50	=	16250.0	nM	4.79	Antiproliferative activity against Wnt-dependent human SW480 cells assessed as i...	36630177
Beta catenin-BCL9	IC50	=	51620.0	nM	4.29	Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent BCL...	36630177
CT26	IC50	=	69660.0	nM	4.16	Antiproliferative activity against BCL9 knockdown Wnt-dependent mouse CT26 cells...	36630177

PubMed	DOI	Target Context	# Activities
36630177	10.1021/acs.jmedchem.2c01568	CT26	30
36630177	10.1021/acs.jmedchem.2c01568	ADMET	25
36630177	10.1021/acs.jmedchem.2c01568	HCT-116	11
36630177	10.1021/acs.jmedchem.2c01568	HEK293	10
36630177	10.1021/acs.jmedchem.2c01568	Unchecked	9
36630177	10.1021/acs.jmedchem.2c01568	beta-catenin-B-cell lymphoma 9 protein complex	6
36630177	10.1021/acs.jmedchem.2c01568	Catenin beta-1	2
36630177	10.1021/acs.jmedchem.2c01568	Beta catenin-BCL9	2
36630177	10.1021/acs.jmedchem.2c01568	A549	2
36630177	10.1021/acs.jmedchem.2c01568	RKO	2
36630177	10.1021/acs.jmedchem.2c01568	SW480	1
36630177	10.1021/acs.jmedchem.2c01568	EL4	1

Data from ChEMBL 36 via Core Engine