Compound Detail

CHEMBL2178247

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CNc1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178247
Phase	Preclinical
Structure Type	MOL
InChI Key	GRKVHVFMHBOEFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.8

MW (Da)

3.17

ALogP

HBA

HBD

89.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 6.59

Ki 1 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	8.29	8.29	5.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.59	6.59	259.0	1

Parameter	Value	Units	Species
CL	51.3	mL.min-1.kg-1	Rattus norvegicus
CL	48.0	mL.min-1.kg-1	Rattus norvegicus
CL	17.0	mL.min-1.kg-1	Homo sapiens
F	30.0	%	Rattus norvegicus
T1/2	0.24	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	5.1	nM	8.29	Inhibition of purified JAK2 incubated for 30 mins	23061660
Tyrosine-protein kinase JAK2	IC50	=	259.0	nM	6.59	Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA...	23061660

PubMed	DOI	Target Context	# Activities
23061660	10.1021/jm3012239	Rattus norvegicus	4
23061660	10.1021/jm3012239	Unchecked	3
23061660	10.1021/jm3012239	MDCK	2
23061660	10.1021/jm3012239	Plasma	2
23061660	10.1021/jm3012239	Liver microsomes	2
23061660	10.1021/jm3012239	Tyrosine-protein kinase JAK2	2
23061660	10.1021/jm3012239	Cytochrome P450 2D6	1
23061660	10.1021/jm3012239	Cytochrome P450 2C19	1
23061660	10.1021/jm3012239	No relevant target	1
23061660	10.1021/jm3012239	Cytochrome P450 1A2	1
23061660	10.1021/jm3012239	Cytochrome P450 3A4	1
23061660	10.1021/jm3012239	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine