Compound Detail

CHEMBL384304

RG-547

🧪 Phase II

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🧪 Phase II

COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384304
Name	RG-547
Phase	Phase II
Structure Type	MOL
InChI Key	JRNJNYBQQYBCLE-UHFFFAOYSA-N

Known Names

R 547 R-547 Rg-547 Ro 4584820 Ro-4584820 RO4584820

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

441.5

MW (Da)

1.41

ALogP

HBA

HBD

127.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C18H21F2N5O4S
MW	441.46
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-1.62

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Cyclin-dependent kinase 1 inhibitor	INHIBITOR	Cyclin-dependent kinase 1	✓	✓
Cyclin-dependent kinase 2 inhibitor	INHIBITOR	Cyclin-dependent kinase 2	✓	✓
Cyclin-dependent kinase 4 inhibitor	INHIBITOR	Cyclin-dependent kinase 4	✓	✓

Indications

Neoplasms

Activity Summary

Kd 71 meas. best 9.28

IC50 10 meas. best 10.0

Ki 10 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	IC50	10.0	10.0	0.1	1
Cyclin-dependent kinase 2 CHEMBL301	Kd	9.28	8.79	0.5	2
Cyclin-dependent kinase 16 CHEMBL4597	Kd	9.27	9.27	0.5	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	9.24	7.785	0.6	2
Cyclin-dependent kinase 4 CHEMBL331	Kd	9.21	9.15	0.6	2
Cyclin-dependent kinase 3 CHEMBL4442	IC50	9.1	9.1	0.8	1
Cyclin-dependent kinase 17 CHEMBL5790	Kd	9.07	9.07	0.9	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	9.0	9.0	1.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	Ki	9.0	9.0	1.0	1
Cyclin-dependent kinase 4 CHEMBL331	Ki	9.0	9.0	1.0	2
Cyclin-dependent kinase 1 CHEMBL308	Ki	8.7	8.7	2.0	3
Unchecked CHEMBL612545	IC50	8.7	8.61	2.0	2
Serine/threonine-protein kinase ICK CHEMBL1163126	Kd	8.66	8.66	2.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	8.52	8.52	3.0	3
Cyclin-dependent kinase 3 CHEMBL4442	Kd	8.49	8.49	3.2	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	8.4	8.4	4.0	1
Cyclin-dependent kinase 15 CHEMBL5856	Kd	8.14	8.14	7.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Kd	8.13	8.025	7.4	2
Serine/threonine-protein kinase MAK CHEMBL1163106	Kd	7.96	7.96	11.0	1
Cyclin-dependent kinase 14 CHEMBL6162	Kd	7.96	7.96	11.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	7.89	7.89	13.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	7.82	7.71	15.0	2
Mitogen-activated protein kinase 15 CHEMBL5198	Kd	7.75	7.455	18.0	2
Cyclin-dependent kinase 18 CHEMBL5316	Kd	7.7	7.7	20.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.64	7.64	23.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	7.34	7.34	46.0	1
Peripheral plasma membrane protein CASK CHEMBL1908381	Kd	7.18	7.18	66.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.18	7.18	66.0	1
Cyclin-dependent kinase 1 CHEMBL308	Kd	7.11	7.11	77.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	7.1	7.1	80.0	1
HCT-116 CHEMBL394	IC50	7.1	7.1	80.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	7.02	6.91	96.0	2
Mitogen-activated protein kinase 7 CHEMBL5332	Kd	6.96	6.96	110.0	1
Cyclin-dependent kinase 13 CHEMBL1795192	Kd	6.96	6.96	110.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	6.77	6.77	171.0	1
Serine/threonine-protein kinase TAO3 CHEMBL5701	Kd	6.68	6.68	210.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	6.64	6.64	230.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	6.6	6.6	250.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.58	6.58	260.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	6.55	5.48	280.0	2
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	6.51	6.51	310.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	6.42	6.155	380.0	2
Ribosomal protein S6 kinase alpha-2 CHEMBL3906	Kd	6.41	6.41	390.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	6.22	6.22	600.0	1
Cyclin-dependent kinase 2 homolog CHEMBL1908388	Kd	6.22	6.22	600.0	1
Serine/threonine-protein kinase DCLK3 CHEMBL6123	Kd	6.21	6.21	620.0	1
Myotonin-protein kinase CHEMBL5320	Kd	6.21	6.21	610.0	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	6.14	6.14	730.0	1
Serine/threonine-protein kinase TAO2 CHEMBL1075195	Kd	6.12	6.12	750.0	1
Dual serine/threonine and tyrosine protein kinase CHEMBL1908386	Kd	6.11	6.11	780.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4152.0	ng.hr.mL-1	Mus musculus
AUC	8169.0	ng.hr.mL-1	Mus musculus
CL	38.6	mL.min-1.kg-1	Mus musculus
Cmax	16558.69	nM	Mus musculus
Cmax	6116.07	nM	Mus musculus
F	21.0	%	Mus musculus
T1/2	0.39	hr	Mus musculus
T1/2	2.8	hr	Mus musculus
Tmax	0.083	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5	IC50	=	0.1	nM	10.0	Inhibition of CDK5 (unknown origin) by kinase selectivity assay	35235745
Cyclin-dependent kinase 2	Kd	=	0.53	nM	9.28	Binding constant for CDK2 kinase domain	22037378
Cyclin-dependent kinase 16	Kd	=	0.54	nM	9.27	Binding constant for PCTK1 kinase domain	22037378
Cyclin-dependent kinase 7	Kd	=	0.58	nM	9.24	Binding constant for CDK7 kinase domain	22037378
Cyclin-dependent kinase 4	Kd	=	0.61	nM	9.21	Binding constant for CDK4-cyclinD1 kinase domain	22037378
Cyclin-dependent kinase 3	IC50	=	0.8	nM	9.1	Inhibition of CDK3 (unknown origin) by kinase selectivity assay	35235745
Cyclin-dependent kinase 4	Kd	=	0.81	nM	9.09	Binding constant for CDK4-cyclinD3 kinase domain	22037378
Cyclin-dependent kinase 17	Kd	=	0.86	nM	9.07	Binding constant for PCTK2 kinase domain	22037378
Cyclin-dependent kinase 4	Ki	=	1.0	nM	9.0	Inhibition of CDK4 (unknown origin)	32707525
Cyclin-dependent kinase 4	Ki	=	1.0	nM	9.0	Inhibition of CDK4 (unknown origin) assessed as inhibition constant	35235745
Cyclin-dependent kinase 4/cyclin D1	Ki	=	1.0	nM	9.0	Inhibition of CDK4/Cyclin D1	17064073
Cyclin-dependent kinase 4/cyclin D1	IC50	=	1.0	nM	9.0	Inhibition of CDK4/Cyclin D1 (unknown origin)	35485642
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of CDK1/Cyclin B (unknown origin)	35485642
Cyclin-dependent kinase 1	Ki	=	2.0	nM	8.7	Inhibition of CDK1/Cyclin B	17064073
Cyclin-dependent kinase 1	Ki	=	2.0	nM	8.7	Inhibition of CDK1 (unknown origin) assessed as inhibition constant	35235745
Cyclin-dependent kinase 1	Ki	=	2.0	nM	8.7	Inhibition of CDK1 (unknown origin)	32707525
Serine/threonine-protein kinase ICK	Kd	=	2.2	nM	8.66	Binding constant for ICK kinase domain	22037378
Cyclin-dependent kinase 2	Ki	=	3.0	nM	8.52	Inhibition of CDK2 (unknown origin) assessed as inhibition constant	35235745
Cyclin-dependent kinase 2	Ki	=	3.0	nM	8.52	Inhibition of CDK2 (unknown origin)	32707525
Unchecked	IC50	=	3.0	nM	8.52	Inhibition of CDK2/Cyclin E (unknown origin)	35485642

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303300	Fibroblast	304
-	10.6019/CHEMBL5303300	HEK-293T	304
-	10.6019/CHEMBL5303300	U2OS	304
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
17064073	10.1021/jm0606138	Mus musculus	11
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL5303304	HEK-293T	10
-	10.6019/CHEMBL5303304	U2OS	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
-	10.6019/CHEMBL5303304	Fibroblast	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
17064073	10.1021/jm0606138	HCT-116	7
29191878	10.1126/science.aan4368	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
22037378	10.1038/nbt.1990	Serine/threonine-protein kinase B-raf	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-6	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-5	2

Data from ChEMBL 36 via Core Engine