Compound Detail

CHEMBL1971943

BAY-549

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Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1971943
Name	BAY-549
Phase	Preclinical
Structure Type	MOL
InChI Key	NRSGWEVTVGZDFC-UHFFFAOYSA-N

Known Names

Azaindole-1 Tc-s 7001

Targets

126

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

402.8

MW (Da)

4.71

ALogP

HBA

HBD

101.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C18H13ClF2N6O
MW	402.79
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.03

Activity Summary

IC50 73 meas. best 9.22

Ki 53 meas. best 7.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	IC50	9.22	8.6656	0.6	9
Rho-associated protein kinase 2 CHEMBL2973	IC50	9.0	8.6545	1.0	11
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.57	7.49	27.0	2
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.4	7.4	39.8	1
Unchecked CHEMBL612545	IC50	7.19	5.7029	65.0	7
Saphenous artery CHEMBL4845615	IC50	7.19	7.19	65.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.1	7.1	79.4	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.1	7.1	79.4	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.9	6.9	125.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.9	125.9	1
Kappa-type opioid receptor CHEMBL237	Ki	6.73	6.73	186.2	3
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.7	6.7	199.5	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.7	6.7	199.5	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.7	6.7	199.5	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.6	6.6	251.2	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.6	6.6	252.0	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.52	6.52	303.0	3
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.5	6.5	316.2	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.5	6.5	316.2	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.5	6.5	316.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.4	6.4	398.1	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.3	6.3	501.2	1
Insulin receptor CHEMBL1981	Ki	6.3	6.3	501.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.3	6.3	501.2	1
Protein kinase C delta type CHEMBL2996	Ki	6.2	6.2	631.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	6.13	6.13	734.0	2
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.1	6.1	794.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	6.0	6.0	1000.0	1
Aurora kinase A CHEMBL4722	IC50	6.0	6.0	1000.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.0	6.0	1000.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	6.0	6.0	1000.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.0	6.0	1000.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	6.0	6.0	1000.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	IC50	6.0	6.0	1000.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.0	6.0	1000.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.0	6.0	1000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	28.33	mL.min-1.kg-1	Rattus norvegicus
CL	28.33	mL.min-1.kg-1	Rattus norvegicus
F	48.0	%	Rattus norvegicus
F	48.0	%	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	IC50	=	0.6	nM	9.22	Affinity Biochemical interaction (Enzyme activity assay) EUB0000716a ROCK1	-
Rho-associated protein kinase 1	IC50	=	0.6	nM	9.22	Biochemical ROCK1 assay	-
Rho-associated protein kinase 1	IC50	=	0.6	nM	9.22	Inhibition of human ROCK1	18973168
Rho-associated protein kinase 1	IC50	=	0.6	nM	9.22	Inhibition of ROCK1 (unknown origin)	34388381
Rho-associated protein kinase 2	IC50	=	1.0	nM	9.0	ROCK-2 (h) Upstate kinase activity assay	-
Rho-associated protein kinase 2	IC50	=	1.0	nM	9.0	Inhibition of ROCK2 (unknown origin)	26486225
Rho-associated protein kinase 2	IC50	=	1.1	nM	8.96	Biochemical ROCK2 assay	-
Rho-associated protein kinase 2	IC50	=	1.1	nM	8.96	Affinity Biochemical interaction (Enzyme activity assay) EUB0000716a ROCK2	-
Rho-associated protein kinase 2	IC50	=	1.1	nM	8.96	Inhibition of ROCK2 (unknown origin)	34388381
Rho-associated protein kinase 2	IC50	=	1.1	nM	8.96	Inhibition of human ROCK2	18973168
Rho-associated protein kinase 2	IC50	=	2.8	nM	8.55	ROCK1 and ROCK2 Kinase Inhibition Assays: The following assay protocol is for me...	-
Rho-associated protein kinase 2	IC50	=	2.8	nM	8.55	Kinase Inhibition Assay: The following assay protocol is for measuring the phosp...	-
Rho-associated protein kinase 2	IC50	=	2.8	nM	8.55	Kinase Inhibition : n general, kinases regulate many important cellular activiti...	-
Rho-associated protein kinase 2	IC50	=	3.0	nM	8.52	Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10...	18973168
Rho-associated protein kinase 1	IC50	=	3.3	nM	8.48	Kinase Inhibition Assay: The following assay protocol is for measuring the phosp...	-
Rho-associated protein kinase 1	IC50	=	3.3	nM	8.48	ROCK1 and ROCK2 Kinase Inhibition Assays: The following assay protocol is for me...	-
Rho-associated protein kinase 1	IC50	=	3.3	nM	8.48	Kinase Inhibition : n general, kinases regulate many important cellular activiti...	-
Rho-associated protein kinase 1	IC50	=	3.3	nM	8.48	ROCK1 and ROCK2 Kinase Inhibition Assays: The following assay protocol is for me...	-
Sodium-dependent dopamine transporter	Ki	=	27.0	nM	7.57	Selectivity interaction (Eurofins-Panlabs radioligand binding assay) EUB0000716a...	-
Sodium-dependent dopamine transporter	Ki	=	39.0	nM	7.41	Selectivity interaction (Eurofins-Panlabs radioligand binding assay) EUB0000716a...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL4689842	U2OS	345
-	10.6019/CHEMBL4689842	Fibroblast	344
-	10.6019/CHEMBL4507274	Unchecked	37
-	10.6019/CHEMBL4507274	Tyrosine-protein kinase ABL1	18
-	10.6019/CHEMBL4507274	Epidermal growth factor receptor	13
-	10.6019/CHEMBL4507274	Receptor-type tyrosine-protein kinase FLT3	13
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4507274	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	11
-	10.6019/CHEMBL4507274	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL4507274	T47D	8
-	10.6019/CHEMBL4507274	A498	8
-	10.6019/CHEMBL4507274	K562	8
-	10.6019/CHEMBL4507274	ACHN	8
-	10.6019/CHEMBL4507274	PC-6	8
-	10.6019/CHEMBL4507274	HepG2	8
-	10.6019/CHEMBL4507274	HT-29	8
-	10.6019/CHEMBL4507274	HC-4	8
-	10.6019/CHEMBL4507274	A549	8

Data from ChEMBL 36 via Core Engine