Compound Detail

CHEMBL5404825

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Nc1ccccc1SCC1CCC(=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404825
Phase	Preclinical
Structure Type	MOL
InChI Key	DKCSWOFXOBEDFF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

250.3

MW (Da)

1.41

ALogP

HBA

HBD

72.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 4.49

Ki 1 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein cereblon CHEMBL3763008	Ki	5.22	5.22	6000.0	1
MOLP-8 CHEMBL5308502	IC50	4.49	4.49	32340.0	1
KMS-12-PE CHEMBL2366257	IC50	4.41	4.41	38520.0	1
PBMC CHEMBL4296514	IC50	4.14	4.14	71800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein cereblon	Ki	=	6000.0	nM	5.22	Binding affinity to human CRBN thalidomide binding domain assessed as inhibition...	36476642
MOLP-8	IC50	=	32340.0	nM	4.49	Antiproliferative activity against human MOLP8 cells assessed as inhibition of c...	36476642
KMS-12-PE	IC50	=	38520.0	nM	4.41	Antiproliferative activity against human KMS-12-PE cells assessed as inhibition ...	36476642
PBMC	IC50	=	71800.0	nM	4.14	Cytotoxicity against PBMC (unknown origin) cells assessed as inhibition of cell ...	36476642

PubMed	DOI	Target Context	# Activities
36476642	10.1016/j.ejmech.2022.114990	Protein cereblon	1
36476642	10.1016/j.ejmech.2022.114990	MOLP-8	1
36476642	10.1016/j.ejmech.2022.114990	KMS-12-PE	1
36476642	10.1016/j.ejmech.2022.114990	PBMC	1

Data from ChEMBL 36 via Core Engine