Compound Detail

CHEMBL5583871

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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5583871
Phase	Preclinical
Structure Type	MOL
InChI Key	SPGWKNITNYHIGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

837.9

MW (Da)

3.19

ALogP

HBA

HBD

192.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 8.56

IC50 2 meas. best 7.02

Ki 1 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein cereblon/Tyrosine-protein kinase BTK CHEMBL4523704	EC50	8.56	8.4033	2.7	3
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.3	7.3	50.3	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.02	7.02	95.5	1
Protein cereblon CHEMBL3763008	IC50	6.54	6.54	284.9	1

Parameter	Value	Units	Species
AUC	925.92	ng.hr.mL-1	Rattus norvegicus
AUC	933.81	ng.hr.mL-1	Rattus norvegicus
AUC	925.92	ng.hr.mL-1	Rattus norvegicus
AUC	933.81	ng.hr.mL-1	Rattus norvegicus
AUC	27.06	ng.hr.mL-1	Rattus norvegicus
AUC	29.0	ng.hr.mL-1	Rattus norvegicus
CL	0.0375	mL.min-1.kg-1	Rattus norvegicus
CL	37.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	1.895	ug.mL-1	Rattus norvegicus
Cmax	1.895	ug.mL-1	Rattus norvegicus
Cmax	0.0097	ug.mL-1	Rattus norvegicus
F	0.25	%	Rattus norvegicus
MRT	1.37	hr	Rattus norvegicus
MRT	5.23	hr	Rattus norvegicus
T1/2	1.51	hr	Homo sapiens
T1/2	1.82	hr	Rattus norvegicus
T1/2	1.82	hr	Rattus norvegicus
T1/2	2.12	hr	Rattus norvegicus
Vd	5.85	L.kg-1	Rattus norvegicus
Vd	5.85	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein cereblon/Tyrosine-protein kinase BTK	EC50	=	2.741	nM	8.56	Binding affinity to BTK/CRBN (unknown origin) assessed as ternary complex format...	38321747
Protein cereblon/Tyrosine-protein kinase BTK	EC50	=	3.18	nM	8.5	PROTAC activity at CRBN/BTK in human Ramos cells assessed as induction of BTK de...	37487306
Protein cereblon/Tyrosine-protein kinase BTK	EC50	=	7.07	nM	8.15	PROTAC activity at CRBN/BTK in human MINO cells assessed as induction of BTK deg...	37487306
Tyrosine-protein kinase BTK	Ki	=	50.28	nM	7.3	Binding affinity to BTK (unknown origin) assessed as inhibition constant measure...	38321747
Tyrosine-protein kinase BTK	IC50	=	95.51	nM	7.02	Inhibition of BTK (unknown origin) measured after 60 mins incubation by microtit...	38321747
Protein cereblon	IC50	=	284.9	nM	6.54	Inhibition of CRBN (unknown origin) measured after 60 mins incubation by BMG rea...	38321747

PubMed	DOI	Target Context	# Activities
37487306	10.1016/j.ejmech.2023.115664	ADMET	15
37487306	10.1016/j.ejmech.2023.115664	Protein cereblon/Tyrosine-protein kinase BTK	14
38321747	10.1021/acs.jmedchem.3c01414	Protein cereblon/Tyrosine-protein kinase BTK	11
38321747	10.1021/acs.jmedchem.3c01414	ADMET	6
37487306	10.1016/j.ejmech.2023.115664	RAW264.7	5
37487306	10.1016/j.ejmech.2023.115664	Unchecked	4
37487306	10.1016/j.ejmech.2023.115664	Mus musculus	3
38321747	10.1021/acs.jmedchem.3c01414	Tyrosine-protein kinase BTK	2
38321747	10.1021/acs.jmedchem.3c01414	Protein cereblon	1
37487306	10.1016/j.ejmech.2023.115664	Protein cereblon-BTK	1
37487306	10.1016/j.ejmech.2023.115664	No relevant target	1

Data from ChEMBL 36 via Core Engine