Compound Detail

CHEMBL5869094

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CCCc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5869094
Phase	Preclinical
Structure Type	MOL
InChI Key	LBVQLCPKTLVYDX-WUBHUQEYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

486.6

MW (Da)

5.13

ALogP

HBA

HBD

101.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H26N4O3S
MW	486.60
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-1.35

Activity Summary

IC50 14 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	9.22	8.81	0.6	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.0	8.85	1.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.89	7.695	13.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.55	7.51	28.0	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.52	7.39	30.0	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.97	6.815	107.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.77	6.64	170.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	0.6	nM	9.22	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
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	=	2.0	nM	8.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	4.0	nM	8.4	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	13.0	nM	7.89	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	28.0	nM	7.55	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	30.0	nM	7.52	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	32.0	nM	7.5	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	34.0	nM	7.47	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	55.0	nM	7.26	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	107.0	nM	6.97	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	170.0	nM	6.77	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	220.0	nM	6.66	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	310.0	nM	6.51	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine