Compound Detail

CHEMBL4878090

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4878090
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZQMSKHNPZIQCU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.5

MW (Da)

3.95

ALogP

HBA

HBD

105.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.31	8.31	4.9	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	7.01	7.01	97.2	1
TMD8 CHEMBL4296503	IC50	6.8	6.8	160.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	6.26	6.26	549.0	1
Ramos CHEMBL614629	IC50	5.36	5.36	4379.0	1
HEK-293T CHEMBL3706568	IC50	5.21	5.21	6139.0	1
MOLM-13 CHEMBL3706572	IC50	5.16	5.16	6931.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.85	4.85	14010.0	1

Parameter	Value	Units	Species
AUC	180.0	ng.hr.mL-1	Rattus norvegicus
AUC	167.4	ng.hr.mL-1	Rattus norvegicus
AUC	197.6	ng.hr.mL-1	Rattus norvegicus
AUC	213.3	ng.hr.mL-1	Rattus norvegicus
CL	84.99	mL.min-1.kg-1	Rattus norvegicus
CL	785.73	mL.min-1.kg-1	Rattus norvegicus
Cmax	1149.23	nM	Rattus norvegicus
Cmax	34.22	nM	Rattus norvegicus
F	10.79	%	Rattus norvegicus
T1/2	2.35	hr	Rattus norvegicus
T1/2	5.98	hr	Rattus norvegicus
Tmax	0.033	hr	Rattus norvegicus
Tmax	0.83	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	4.9	nM	8.31	Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown...	34391034
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	97.2	nM	7.01	Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) exp...	34391034
TMD8	IC50	=	160.0	nM	6.8	Antiproliferative activity against human TMD8 cells assessed as reduction in cel...	34391034
Tyrosine-protein kinase ITK/TSK	IC50	=	549.0	nM	6.26	Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) exp...	34391034
Ramos	IC50	=	4379.0	nM	5.36	Antiproliferative activity against human Ramos cells assessed as reduction in ce...	34391034
HEK-293T	IC50	=	6139.0	nM	5.21	Antiproliferative activity against human HEK293T cells assessed as reduction in ...	34391034
MOLM-13	IC50	=	6931.0	nM	5.16	Antiproliferative activity against human MOLM-13 cells assessed as reduction in ...	34391034
Epidermal growth factor receptor	IC50	=	14010.0	nM	4.85	Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori...	34391034

PubMed	DOI	Target Context	# Activities
34391034	10.1016/j.ejmech.2021.113724	ADMET	28
34391034	10.1016/j.ejmech.2021.113724	TMD8	27
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