Compound Detail

CHEMBL5427040

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Cc1cncc(COc2ccc3ccccc3c2C(=O)CCCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5427040
Phase	Preclinical
Structure Type	MOL
InChI Key	MLEPTKHTVCDGGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

6.33

ALogP

HBA

HBD

39.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CRMM-1 CHEMBL5441368	IC50	4.67	4.67	21500.0	1
Unchecked CHEMBL612545	IC50	4.54	4.51	29100.0	2
CRMM-2 CHEMBL5465459	IC50	4.42	4.42	38300.0	1
L02 CHEMBL4296457	IC50	4.02	4.02	95400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CRMM-1	IC50	=	21500.0	nM	4.67	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	29100.0	nM	4.54	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
Unchecked	IC50	=	33000.0	nM	4.48	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
CRMM-2	IC50	=	38300.0	nM	4.42	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
L02	IC50	=	95400.0	nM	4.02	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	3
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