Compound Detail

CHEMBL5891124

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Cc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4ncc(C5CCNCC5)cn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5891124
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCFDZMIXMIEOHC-RRPNLBNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

542.7

MW (Da)

4.34

ALogP

HBA

HBD

126.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H30N6O3S
MW	542.67
Aromatic Rings	4
Heavy Atoms	39
NP-Likeness	-1.04

Activity Summary

IC50 17 meas. best 8.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.31	8.31	4.9	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.8	7.8	16.0	3
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.72	7.72	19.0	3
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.02	7.02	95.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.83	6.83	148.0	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.64	6.64	227.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.95	5.95	1130.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	4.9	nM	8.31	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	4.9	nM	8.31	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	4.9	nM	8.31	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	16.0	nM	7.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	16.0	nM	7.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	16.0	nM	7.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	95.0	nM	7.02	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	148.0	nM	6.83	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	148.0	nM	6.83	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	148.0	nM	6.83	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	227.0	nM	6.64	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	1130.0	nM	5.95	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	1130.0	nM	5.95	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	1130.0	nM	5.95	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine