Compound Detail

CHEMBL5783803

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O=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5783803
Phase	Preclinical
Structure Type	MOL
InChI Key	TXBCKCGOGPLPMZ-VGAJERRHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

512.5

MW (Da)

5.19

ALogP

HBA

HBD

101.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H19F3N4O3S
MW	512.51
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.57

Activity Summary

IC50 18 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.05	9.05	0.9	3
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.05	8.05	9.0	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.96	7.96	11.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.9	7.9	12.5	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.8	7.8	16.0	3
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.97	6.97	108.0	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.91	6.91	122.0	3
Signal transducer and activator of transcription 5A CHEMBL5403	IC50	6.7	6.7	200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	9.0	nM	8.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	9.0	nM	8.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	9.0	nM	8.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	11.0	nM	7.96	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	12.5	nM	7.9	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	16.0	nM	7.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	16.0	nM	7.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	16.0	nM	7.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	108.0	nM	6.97	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	108.0	nM	6.97	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	108.0	nM	6.97	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	122.0	nM	6.91	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	122.0	nM	6.91	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	122.0	nM	6.91	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Signal transducer and activator of transcription 5A	IC50	=	200.0	nM	6.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine