Compound Detail

CHEMBL5762387

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O=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5762387
Phase	Preclinical
Structure Type	MOL
InChI Key	ONEVJHJFIVPBQA-ROPPNANJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

513.5

MW (Da)

4.59

ALogP

HBA

HBD

113.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H18F3N5O3S
MW	513.50
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.58

Activity Summary

IC50 12 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	9.05	9.05	0.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.0	9.0	1.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.3	8.3	5.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.09	8.09	8.2	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.85	7.85	14.0	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.93	5.93	1165.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	5.8	5.8	1570.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.0	nM	9.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.0	nM	9.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	5.0	nM	8.3	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	8.2	nM	8.09	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	8.2	nM	8.09	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	14.0	nM	7.85	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	14.0	nM	7.85	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	1165.0	nM	5.93	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	1165.0	nM	5.93	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	1570.0	nM	5.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	1570.0	nM	5.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine