Compound Detail

CHEMBL5403933

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O=C1CCC(N2Cc3cc(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)CC6)CC5)CC4)c(F)cc3C2=O)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403933
Phase	Preclinical
Structure Type	MOL
InChI Key	YWMGYZOTBRTAPC-IMTSFBIHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

958.5

MW (Da)

7.78

ALogP

HBA

HBD

182.0

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OCI-Ly10 CHEMBL4483285	IC50	8.64	8.64	2.3	1
TMD8 CHEMBL4296503	IC50	8.35	8.35	4.5	1
JeKo-1 CHEMBL4296445	IC50	7.42	7.42	38.1	1
BaF3 CHEMBL614524	IC50	7.07	7.07	86.0	1

Parameter	Value	Units	Species
T1/2	2.417	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OCI-Ly10	IC50	=	2.3	nM	8.64	Antiproliferative activity against human OCILY10 cells assessed as inhibition of...	37119666
TMD8	IC50	=	4.5	nM	8.35	Antiproliferative activity against human TMD8 cells assessed as inhibition of ce...	37119666
JeKo-1	IC50	=	38.1	nM	7.42	Antiproliferative activity against human JeKo-1 cells assessed as inhibition of ...	37119666
BaF3	IC50	=	86.0	nM	7.07	Antiproliferative activity against mouse BaF3 cells expressing BTK C481S mutant ...	37119666

PubMed	DOI	Target Context	# Activities
37119666	10.1016/j.ejmech.2023.115403	Protein cereblon/Tyrosine-protein kinase BTK	8
37119666	10.1016/j.ejmech.2023.115403	ADMET	2
37119666	10.1016/j.ejmech.2023.115403	OCI-Ly10	1
37119666	10.1016/j.ejmech.2023.115403	TMD8	1
37119666	10.1016/j.ejmech.2023.115403	JeKo-1	1
37119666	10.1016/j.ejmech.2023.115403	BaF3	1

Data from ChEMBL 36 via Core Engine