Compound Detail

CHEMBL559147

Y-27632

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C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL559147
Name	Y-27632
Phase	Preclinical
Structure Type	MOL
InChI Key	IYOZTVGMEWJPKR-IJLUTSLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

247.3

MW (Da)

2.17

ALogP

HBA

HBD

68.0

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C14H21N3O
MW	247.34
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	-1.25

Activity Summary

IC50 34 meas. best 8.08

Ki 15 meas. best 7.6

EC50 3 meas. best 8.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.08	6.7873	8.3	11
Thoracic aorta CHEMBL2367449	EC50	8.02	8.02	9.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.6	6.9538	25.1	8
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.22	6.6917	60.0	6
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.03	6.1329	93.0	7
Unchecked CHEMBL612545	EC50	6.7	6.45	200.0	2
Uterus CHEMBL4296544	IC50	6.3	6.3	505.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	IC50	6.22	6.22	600.0	2
Rho-associated protein kinase 2 CHEMBL5490	IC50	6.1	6.1	800.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	6.0	5.6325	1000.0	4
Aorta CHEMBL613606	IC50	5.85	5.85	1400.0	1
C-C motif chemokine 2 CHEMBL1649052	IC50	5.58	5.58	2630.3	1
Unchecked CHEMBL612545	IC50	5.52	4.8667	3026.0	3
Huntingtin CHEMBL5514	IC50	5.3	5.3	5000.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	IC50	5.08	5.08	8300.0	1
PC-3 CHEMBL390	IC50	4.55	4.55	28000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.1	4.1	79432.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	50.9	mL.min-1.kg-1	Mus musculus
F	52.0	%	Mus musculus
T1/2	1.67	hr	Mus musculus
T1/2	2.0	hr	Homo sapiens
T1/2	2.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	8.3	nM	8.08	Inhibition of ROCK2 (unknown origin) assessed as phosphorylation of MYPT1 using ...	32944136
Thoracic aorta	EC50	=	9.5	nM	8.02	Vasodilatory activity in Wistar albino rat thoracic aorta assessed as relaxation...	32944136
Rho-associated protein kinase 1	Ki	=	25.12	nM	7.6	Inhibition of ROCK-1	21145740
Rho-associated protein kinase 1	Ki	=	40.0	nM	7.4	ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi...	-
Rho-associated protein kinase 2	IC50	=	54.0	nM	7.27	Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate b...	24119557
Rho-associated protein kinase 2	IC50	=	54.0	nM	7.27	Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte...	25898023
Rho-associated protein kinase 2	Ki	=	60.0	nM	7.22	ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi...	-
Rho-associated protein kinase 2	IC50	=	89.0	nM	7.05	Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as...	25248678
Rho-associated protein kinase 1	IC50	=	93.0	nM	7.03	Inhibition of ROCK-1 (unknown origin)	25248678
Rho-associated protein kinase 1	Ki	=	140.0	nM	6.85	Inhibition of ROCK1 (unknown origin)	33481605
Rho-associated protein kinase 2	IC50	=	140.0	nM	6.85	Inhibition of ROCK2 (unknown origin)	26356532
Rho-associated protein kinase 2	Ki	=	140.0	nM	6.85	Inhibition of ROCK2 (unknown origin) assessed as inhibition constant	26486225
Rho-associated protein kinase 2	IC50	=	143.0	nM	6.84	Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ...	35816678
Rho-associated protein kinase 1	IC50	=	150.0	nM	6.82	Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in...	17018693
Rho-associated protein kinase 1	Ki	=	150.0	nM	6.82	Inhibition of human leukocytic ROCK1 expressed in insect cells using KKRNRTLSV a...	26039570
Rho-associated protein kinase 1	Ki	=	150.0	nM	6.82	Inhibition of human ROCK1 by homogenous luciferase assay	20000469
Rho-associated protein kinase 1	Ki	=	150.0	nM	6.82	Inhibitory constant against ROCK1	16249185
Unchecked	EC50	=	200.0	nM	6.7	Inhibition of ROCK in rat A7r5 cells assessed as inhibition of MLC phosphorylati...	24119557
Rho-associated protein kinase 1	IC50	=	200.0	nM	6.7	Inhibition of ROCK1 (unknown origin)	26356532
Rho-associated protein kinase 1	Ki	=	220.0	nM	6.66	Inhibition of ROCK1 (unknown origin)	36764122

Literature References

PubMed	DOI	Target Context	# Activities
10998351	10.1042/0264-6021:3510095	Unchecked	13
19740074	10.1042/bj20091035	Leucine-rich repeat serine/threonine-protein kinase 2	9
33569941	10.1021/acs.jmedchem.0c01901	Rattus norvegicus	8
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
19740074	10.1042/bj20091035	Unchecked	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
21145740	10.1016/j.bmcl.2010.11.060	Mus musculus	4
19740074	10.1042/bj20091035	Rho-associated protein kinase 2	3
25248678	10.1016/j.bmcl.2014.09.002	Unchecked	3
35816678	10.1021/acs.jmedchem.2c00474	No relevant target	3
17850214	10.1042/bj20070797	Unchecked	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 4	2
23398362	10.1042/bj20121418	Death-associated protein kinase 1	2

Data from ChEMBL 36 via Core Engine