Compound Detail

CHEMBL5425157

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(CCCc1ccccc1)c1c(OCCCN2CCSC2)ccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5425157
Phase	Preclinical
Structure Type	MOL
InChI Key	JWUFJRIEZNILKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.6

MW (Da)

5.82

ALogP

HBA

HBD

29.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CRMM-2 CHEMBL5465459	IC50	5.18	5.18	6600.0	1
Unchecked CHEMBL612545	IC50	5.04	4.83	9200.0	3
CRMM-1 CHEMBL5441368	IC50	4.99	4.99	10200.0	1
L02 CHEMBL4296457	IC50	4.29	4.29	51500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CRMM-2	IC50	=	6600.0	nM	5.18	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	9200.0	nM	5.04	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-1	IC50	=	10200.0	nM	4.99	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	11900.0	nM	4.92	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
Unchecked	IC50	=	29700.0	nM	4.53	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
L02	IC50	=	51500.0	nM	4.29	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