Compound Detail

CHEMBL5883781

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CCCCc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5883781
Phase	Preclinical
Structure Type	MOL
InChI Key	PUOFCLCZIYZLSM-FXDYGKIASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

5.52

ALogP

HBA

HBD

101.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	9.7	9.7	0.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.7	8.7	2.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.8	7.8	16.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.32	7.32	48.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.04	7.04	91.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.74	6.74	181.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.68	6.68	207.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	0.2	nM	9.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	2.0	nM	8.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	16.0	nM	7.8	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	48.0	nM	7.32	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	91.0	nM	7.04	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	181.0	nM	6.74	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	207.0	nM	6.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine