Compound Detail

CHEMBL3903970

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Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)c2cccc(C)c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3903970
Phase	Preclinical
Structure Type	MOL
InChI Key	SMULHNDEQVVOCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

581.1

MW (Da)

5.59

ALogP

HBA

HBD

123.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.89	8.89	1.3	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.46	6.46	350.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	1.3	nM	8.89	Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	1.3	nM	8.89	Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ...	-
Tyrosine-protein kinase BTK	IC50	=	1.3	nM	8.89	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.3	nM	8.89	Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ...	-
Tyrosine-protein kinase JAK2	IC50	=	350.0	nM	6.46	Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate...	-
Tyrosine-protein kinase JAK2	IC50	=	350.0	nM	6.46	Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase...	-
Tyrosine-protein kinase JAK2	IC50	=	350.0	nM	6.46	Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th...	-
Tyrosine-protein kinase JAK2	IC50	=	350.0	nM	6.46	Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase...	-

Data from ChEMBL 36 via Core Engine