Compound Detail

CHEMBL5412542

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O=C(CCCc1ccccc1)c1c(OCCCNC2CC2)ccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5412542
Phase	Preclinical
Structure Type	MOL
InChI Key	WLPTYPUAABAZJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

5.57

ALogP

HBA

HBD

38.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.1	4.9767	8000.0	3
CRMM-1 CHEMBL5441368	IC50	4.99	4.99	10300.0	1
CRMM-2 CHEMBL5465459	IC50	4.79	4.79	16400.0	1
L02 CHEMBL4296457	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
CRMM-1	IC50	=	10300.0	nM	4.99	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	10400.0	nM	4.98	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
Unchecked	IC50	=	14200.0	nM	4.85	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-2	IC50	=	16400.0	nM	4.79	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
L02	IC50	=	32400.0	nM	4.49	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