Compound Detail

CHEMBL5746813

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O=C(NCc1ncccn1)c1csc(C2C[C@H]2C(=O)Nc2ccc3cncc(Cl)c3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5746813
Phase	Preclinical
Structure Type	MOL
InChI Key	YFZKQJYONASWFW-QRWMCTBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.9

MW (Da)

4.41

ALogP

HBA

HBD

96.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	9.15	9.15	0.7	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.72	8.72	1.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.7	8.7	2.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.22	8.22	6.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.1	8.1	8.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.92	7.92	12.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	IC50	=	0.7	nM	9.15	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	1.9	nM	8.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	2.0	nM	8.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	6.0	nM	8.22	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	8.0	nM	8.1	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK1	IC50	=	12.0	nM	7.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	100.0	nM	7.0	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine