Compound Detail

CHEMBL5407364

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O=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)CC6)CC5)CC4)cc3C2=O)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407364
Phase	Preclinical
Structure Type	MOL
InChI Key	VWELFQOMWDAJDG-TWZCHNMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

954.5

MW (Da)

7.28

ALogP

HBA

HBD

199.0

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OCI-Ly10 CHEMBL4483285	IC50	7.81	7.81	15.4	1
JeKo-1 CHEMBL4296445	IC50	7.22	7.22	59.5	1
TMD8 CHEMBL4296503	IC50	7.09	7.09	82.1	1

Parameter	Value	Units	Species
T1/2	1.433	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OCI-Ly10	IC50	=	15.4	nM	7.81	Antiproliferative activity against human OCILY10 cells assessed as inhibition of...	37119666
JeKo-1	IC50	=	59.5	nM	7.22	Antiproliferative activity against human JeKo-1 cells assessed as inhibition of ...	37119666
TMD8	IC50	=	82.1	nM	7.09	Antiproliferative activity against human TMD8 cells assessed as inhibition of ce...	37119666

PubMed	DOI	Target Context	# Activities
37119666	10.1016/j.ejmech.2023.115403	Protein cereblon/Tyrosine-protein kinase BTK	4
37119666	10.1016/j.ejmech.2023.115403	ADMET	1
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

Data from ChEMBL 36 via Core Engine