Compound Detail

CHEMBL4863078

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C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863078
Phase	Preclinical
Structure Type	MOL
InChI Key	MUSDVFBSNCGDJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

4.11

ALogP

HBA

HBD

105.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.28	7.28	52.0	1
TMD8 CHEMBL4296503	IC50	7.08	7.08	83.9	1
Epidermal growth factor receptor CHEMBL203	IC50	6.96	6.96	109.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	6.75	6.75	179.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	5.96	5.96	1109.0	1
MOLM-13 CHEMBL3706572	IC50	5.26	5.26	5452.0	1
Ramos CHEMBL614629	IC50	5.18	5.18	6638.0	1
HEK-293T CHEMBL3706568	IC50	4.95	4.95	11206.0	1

Parameter	Value	Units	Species
AUC	245.8	ng.hr.mL-1	Rattus norvegicus
AUC	94.7	ng.hr.mL-1	Rattus norvegicus
AUC	250.5	ng.hr.mL-1	Rattus norvegicus
AUC	100.2	ng.hr.mL-1	Rattus norvegicus
CL	66.57	mL.min-1.kg-1	Rattus norvegicus
CL	1733.07	mL.min-1.kg-1	Rattus norvegicus
Cmax	2803.39	nM	Rattus norvegicus
Cmax	259.04	nM	Rattus norvegicus
F	4.0	%	Rattus norvegicus
T1/2	2.42	hr	Rattus norvegicus
T1/2	2.74	hr	Rattus norvegicus
Tmax	0.033	hr	Rattus norvegicus
Tmax	0.19	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	52.0	nM	7.28	Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown...	34391034
TMD8	IC50	=	83.9	nM	7.08	Antiproliferative activity against human TMD8 cells assessed as reduction in cel...	34391034
Epidermal growth factor receptor	IC50	=	109.0	nM	6.96	Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori...	34391034
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	179.0	nM	6.75	Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) exp...	34391034
Tyrosine-protein kinase ITK/TSK	IC50	=	1109.0	nM	5.96	Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) exp...	34391034
MOLM-13	IC50	=	5452.0	nM	5.26	Antiproliferative activity against human MOLM-13 cells assessed as reduction in ...	34391034
Ramos	IC50	=	6638.0	nM	5.18	Antiproliferative activity against human Ramos cells assessed as reduction in ce...	34391034
HEK-293T	IC50	=	11206.0	nM	4.95	Antiproliferative activity against human HEK293T cells assessed as reduction in ...	34391034

PubMed	DOI	Target Context	# Activities
34391034	10.1016/j.ejmech.2021.113724	ADMET	28
34391034	10.1016/j.ejmech.2021.113724	TMD8	26
34391034	10.1016/j.ejmech.2021.113724	Tyrosine-protein kinase BTK	4
34391034	10.1016/j.ejmech.2021.113724	Unchecked	3
34391034	10.1016/j.ejmech.2021.113724	Epidermal growth factor receptor	1
34391034	10.1016/j.ejmech.2021.113724	Cytoplasmic tyrosine-protein kinase BMX	1
34391034	10.1016/j.ejmech.2021.113724	Tyrosine-protein kinase ITK/TSK	1
34391034	10.1016/j.ejmech.2021.113724	Ramos	1
34391034	10.1016/j.ejmech.2021.113724	MOLM-13	1
34391034	10.1016/j.ejmech.2021.113724	HEK-293T	1
34391034	10.1016/j.ejmech.2021.113724	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine