Compound Detail

CHEMBL3966494

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C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3966494
Phase	Preclinical
Structure Type	MOL
InChI Key	SSWVCXHMCLMGNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.6

MW (Da)

3.83

ALogP

HBA

HBD

91.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.3	9.3	0.5	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.17	7.17	67.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.92	4.815	12100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.5	nM	9.3	Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovir...	27994736
Tyrosine-protein kinase JAK3	IC50	=	67.5	nM	7.17	Inhibition of JAK3 (unknown origin)	27994736
NON-PROTEIN TARGET	IC50	=	12100.0	nM	4.92	Antiproliferative activity against human Ramos cells after 48 hrs by CCK-8 assay	27994736
NON-PROTEIN TARGET	IC50	=	19500.0	nM	4.71	Antiproliferative activity against human Raji cells after 48 hrs by CCK-8 assay	27994736

PubMed	DOI	Target Context	# Activities
27994736	10.1021/acsmedchemlett.6b00235	NON-PROTEIN TARGET	2
27994736	10.1021/acsmedchemlett.6b00235	Tyrosine-protein kinase JAK3	1
27994736	10.1021/acsmedchemlett.6b00235	Tyrosine-protein kinase BTK	1

Data from ChEMBL 36 via Core Engine