Compound Detail

CHEMBL5413233

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CCCNCCCOc1cc2c(cc1C(=O)CCCc1ccccc1)OCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5413233
Phase	Preclinical
Structure Type	MOL
InChI Key	KINDBGNNPGLIKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

4.43

ALogP

HBA

HBD

56.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.36	5.0367	4400.0	3
CRMM-1 CHEMBL5441368	IC50	5.26	5.26	5500.0	1
CRMM-2 CHEMBL5465459	IC50	5.06	5.06	8800.0	1
L02 CHEMBL4296457	IC50	4.56	4.56	27700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-1	IC50	=	5500.0	nM	5.26	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
CRMM-2	IC50	=	8800.0	nM	5.06	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	11600.0	nM	4.94	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
Unchecked	IC50	=	15400.0	nM	4.81	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
L02	IC50	=	27700.0	nM	4.56	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