Compound Detail

CHEMBL5432952

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CN1CCN(CCCOc2ccc3ccccc3c2C(=O)CCCc2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5432952
Phase	Preclinical
Structure Type	MOL
InChI Key	JVTLEWGFMPPDMM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.6

MW (Da)

5.06

ALogP

HBA

HBD

32.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CRMM-2 CHEMBL5465459	IC50	5.38	5.38	4200.0	1
Unchecked CHEMBL612545	IC50	5.28	5.1633	5200.0	3
CRMM-1 CHEMBL5441368	IC50	5.25	5.25	5600.0	1
L02 CHEMBL4296457	IC50	4.98	4.98	10500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CRMM-2	IC50	=	4200.0	nM	5.38	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	5200.0	nM	5.28	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-1	IC50	=	5600.0	nM	5.25	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	5900.0	nM	5.23	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
L02	IC50	=	10500.0	nM	4.98	Antiproliferative activity against human HL7702 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	10400.0	nM	4.98	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	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