Compound Detail

CHEMBL5438468

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CC(C)(C)CNCCCOc1ccc2ccccc2c1C(=O)CCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5438468
Phase	Preclinical
Structure Type	MOL
InChI Key	JYNQKMALNDUWSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

6.45

ALogP

HBA

HBD

38.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.4	5.33	4000.0	3
CRMM-2 CHEMBL5465459	IC50	5.29	5.29	5100.0	1
CRMM-1 CHEMBL5441368	IC50	5.06	5.06	8700.0	1
L02 CHEMBL4296457	IC50	4.96	4.96	11100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
Unchecked	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-2	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
CRMM-1	IC50	=	8700.0	nM	5.06	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
L02	IC50	=	11100.0	nM	4.96	Antiproliferative activity against human HL7702 cells cells assessed as cell gro...	36868105

PubMed	DOI	Target Context	# Activities
36868105	10.1016/j.ejmech.2023.115238	Unchecked	4
36868105	10.1016/j.ejmech.2023.115238	CRMM-2	1
36868105	10.1016/j.ejmech.2023.115238	CRMM-1	1
36868105	10.1016/j.ejmech.2023.115238	L02	1

Data from ChEMBL 36 via Core Engine