Compound Detail

CHEMBL4747591

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Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747591
Phase	Preclinical
Structure Type	MOL
InChI Key	BUWBRTXGQRBBHG-RUXDESIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

389.4

MW (Da)

1.79

ALogP

HBA

HBD

79.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H21F2N7O
MW	389.41
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-1.50

Activity Summary

IC50 13 meas. best 8.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	8.28	7.96	5.2	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.96	7.8333	11.0	3
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.58	7.2667	26.0	3
JAK3/JAK1 CHEMBL3038491	IC50	7.27	7.23	54.0	2
JAK1/TYK2 CHEMBL3301391	IC50	7.14	7.14	73.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.81	5.5	1539.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	25.0	mL.min-1.g-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	IC50	=	5.2	nM	8.28	Inhibition of TYK2 (unknown origin) by caliper technology	36657024
Tyrosine-protein kinase JAK1	IC50	=	11.0	nM	7.96	Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 ...	36657024
Tyrosine-protein kinase JAK1	IC50	=	17.0	nM	7.77	Inhibition of recombinant human JAK1 assessed as phosphorylation level in presen...	33609659
Tyrosine-protein kinase JAK1	IC50	=	17.0	nM	7.77	Inhibition of JAK 1 (unknown origin)	33539089
Non-receptor tyrosine-protein kinase TYK2	IC50	=	23.0	nM	7.64	Inhibition of recombinant human Tyk2 expressed in sf21 baculovirus expression sy...	33609659
Tyrosine-protein kinase JAK2	IC50	=	26.0	nM	7.58	Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEE...	36657024
JAK3/JAK1	IC50	=	54.0	nM	7.27	Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimu...	36657024
JAK3/JAK1	IC50	=	65.0	nM	7.19	Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated ...	36657024
JAK1/TYK2	IC50	=	73.0	nM	7.14	Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha s...	36657024
Tyrosine-protein kinase JAK2	IC50	=	77.0	nM	7.11	Inhibition of recombinant human JAK2 assessed as phosphorylation level in presen...	33609659
Tyrosine-protein kinase JAK2	IC50	=	77.0	nM	7.11	Inhibition of JAK 2 (unknown origin)	33539089
Tyrosine-protein kinase JAK3	IC50	=	1539.0	nM	5.81	Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEE...	36657024
Tyrosine-protein kinase JAK3	IC50	=	6494.0	nM	5.19	Inhibition of recombinant human JAK3 assessed as phosphorylation level in presen...	33609659

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
36657024	10.1021/acs.jmedchem.2c01977	JAK3/JAK1	2
33609659	10.1016/j.bmcl.2021.127862	Tyrosine-protein kinase JAK1	1
33609659	10.1016/j.bmcl.2021.127862	Tyrosine-protein kinase JAK2	1
33609659	10.1016/j.bmcl.2021.127862	Tyrosine-protein kinase JAK3	1
33609659	10.1016/j.bmcl.2021.127862	Non-receptor tyrosine-protein kinase TYK2	1
33539089	10.1021/acs.jmedchem.0c01467	Tyrosine-protein kinase JAK2	1
33539089	10.1021/acs.jmedchem.0c01467	Tyrosine-protein kinase JAK1	1
36657024	10.1021/acs.jmedchem.2c01977	Tyrosine-protein kinase JAK1	1
36657024	10.1021/acs.jmedchem.2c01977	Tyrosine-protein kinase JAK2	1
36657024	10.1021/acs.jmedchem.2c01977	Tyrosine-protein kinase JAK3	1
36657024	10.1021/acs.jmedchem.2c01977	Non-receptor tyrosine-protein kinase TYK2	1
36657024	10.1021/acs.jmedchem.2c01977	JAK1/TYK2	1
36657024	10.1021/acs.jmedchem.2c01977	ADMET	1

Data from ChEMBL 36 via Core Engine