Compound Detail

CHEMBL5406011

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C=CC(=O)NCCCOc1ccc2ccccc2c1C(=O)CCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406011
Phase	Preclinical
Structure Type	MOL
InChI Key	XEEGLQGNZYIGBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

5.12

ALogP

HBA

HBD

55.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CRMM-1 CHEMBL5441368	IC50	4.76	4.76	17300.0	1
CRMM-2 CHEMBL5465459	IC50	4.76	4.76	17200.0	1
Unchecked CHEMBL612545	IC50	4.74	4.5867	18200.0	3
L02 CHEMBL4296457	IC50	4.15	4.15	70200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CRMM-2	IC50	=	17200.0	nM	4.76	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
CRMM-1	IC50	=	17300.0	nM	4.76	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	18200.0	nM	4.74	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
Unchecked	IC50	=	25700.0	nM	4.59	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
Unchecked	IC50	=	36900.0	nM	4.43	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
L02	IC50	=	70200.0	nM	4.15	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