Compound Detail

CHEMBL3290148

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C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3290148
Phase	Preclinical
Structure Type	MOL
InChI Key	SMOPKEHQPPXRSH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

617.6

MW (Da)

5.29

ALogP

HBA

HBD

154.2

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	9.15	9.15	0.7	1
Tyrosine-protein kinase TXK CHEMBL4367	IC50	8.85	8.85	1.4	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	8.48	8.48	3.3	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	8.38	8.38	4.2	1
Tyrosine-protein kinase Tec CHEMBL4246	IC50	8.2	8.2	6.3	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.15	8.15	7.0	1
Epidermal growth factor receptor CHEMBL203	IC50	8.15	8.15	7.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.89	7.89	13.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.2	5.2	6370.0	1

Parameter	Value	Units	Species
CL	28.1	mL.min-1.g-1	Mus musculus
CL	49.8	mL.min-1.g-1	Mus musculus
CL	11.49	mL.min-1.kg-1	Mus musculus
T1/2	0.59	hr	Mus musculus
T1/2	0.6	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	0.71	nM	9.15	Inhibition of Bmx (unknown origin) after 1 hr by HTRF assay	24915291
Tyrosine-protein kinase TXK	IC50	=	1.4	nM	8.85	Inhibition of Rlk (unknown origin) after 1 hr by HTRF assay	24915291
Receptor tyrosine-protein kinase erbB-4	IC50	=	3.3	nM	8.48	Inhibition of HER4 (unknown origin) after 1 hr by HTRF assay	24915291
Tyrosine-protein kinase Blk	IC50	=	4.2	nM	8.38	Inhibition of Blk (unknown origin) after 1 hr by HTRF assay	24915291
Tyrosine-protein kinase Tec	IC50	=	6.3	nM	8.2	Inhibition of Tec (unknown origin) after 1 hr by HTRF assay	24915291
Epidermal growth factor receptor	IC50	=	7.0	nM	8.15	Inhibition of EGFR (unknown origin) after 1 hr by HTRF assay	24915291
Receptor tyrosine-protein kinase erbB-2	IC50	=	7.0	nM	8.15	Inhibition of HER2 (unknown origin) after 1 hr by HTRF assay	24915291
Tyrosine-protein kinase BTK	IC50	=	13.0	nM	7.89	Inhibition of Btk phosphorylation at Tyr551 in human Ramos cells after 1 hr by W...	24915291
Tyrosine-protein kinase BTK	IC50	=	13.0	nM	7.89	Inhibition of Btk in human Ramos cells assessed as inhibition of PLC-gamma2 phos...	24915291
Tyrosine-protein kinase JAK3	IC50	=	6370.0	nM	5.2	Inhibition of Jak3 (unknown origin) after 1 hr by HTRF assay	24915291

PubMed	DOI	Target Context	# Activities
24915291	10.1021/jm4017762	Tyrosine-protein kinase BTK	5
24915291	10.1021/jm4017762	Mus musculus	3
24915291	10.1021/jm4017762	NON-PROTEIN TARGET	3
24915291	10.1021/jm4017762	Liver	2
24915291	10.1021/jm4017762	ADMET	2
24915291	10.1021/jm4017762	WSU-NHL	2
24915291	10.1021/jm4017762	Tyrosine-protein kinase TXK	1
24915291	10.1021/jm4017762	Hepatocyte	1
24915291	10.1021/jm4017762	SU-DHL-6	1
24915291	10.1021/jm4017762	Tyrosine-protein kinase Tec	1
24915291	10.1021/jm4017762	Tyrosine-protein kinase JAK3	1
24915291	10.1021/jm4017762	Tyrosine-protein kinase ITK/TSK	1
24915291	10.1021/jm4017762	Receptor tyrosine-protein kinase erbB-4	1
24915291	10.1021/jm4017762	Receptor tyrosine-protein kinase erbB-2	1
24915291	10.1021/jm4017762	Epidermal growth factor receptor	1
24915291	10.1021/jm4017762	Cytoplasmic tyrosine-protein kinase BMX	1
24915291	10.1021/jm4017762	Tyrosine-protein kinase Blk	1

Data from ChEMBL 36 via Core Engine