Compound Detail

CHEMBL5409690

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CCCNCC(O)COc1ccccc1C(=O)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409690
Phase	Preclinical
Structure Type	MOL
InChI Key	BMZPEPWEHGDZTR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

2.85

ALogP

HBA

HBD

58.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CRMM-2 CHEMBL5465459	IC50	4.51	4.51	30600.0	1
Unchecked CHEMBL612545	IC50	4.39	4.305	40700.0	2
CRMM-1 CHEMBL5441368	IC50	4.34	4.34	45900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CRMM-2	IC50	=	30600.0	nM	4.51	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	40700.0	nM	4.39	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-1	IC50	=	45900.0	nM	4.34	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	60000.0	nM	4.22	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	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