Compound Detail

CHEMBL5747451

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CC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5747451
Phase	Preclinical
Structure Type	MOL
InChI Key	BQZWKEHNKAZASP-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

3.38

ALogP

HBA

HBD

116.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.1	7.1	79.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.68	4.68	21100.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	79.0	nM	7.1	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK1	IC50	=	79.0	nM	7.1	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK1	IC50	=	79.0	nM	7.1	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	79.0	nM	7.1	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	21100.0	nM	4.68	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK2	IC50	=	21100.0	nM	4.68	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK2	IC50	=	21100.0	nM	4.68	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	21100.0	nM	4.68	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-

Data from ChEMBL 36 via Core Engine