Compound Detail

CHEMBL571948

Y-39983

Phase I

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Phase I

C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL571948
Name	Y-39983
Phase	Phase I
Structure Type	MOL
InChI Key	JTVBXQAYBIJXRP-SNVBAGLBSA-N

Known Names

Y-39983

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Mechanisms

Molecular Properties

280.3

MW (Da)

2.83

ALogP

HBA

HBD

83.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Extended Properties

Molecular Formula	C16H16N4O
MW	280.33
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.16

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Rho-associated protein kinase inhibitor	INHIBITOR	Rho-associated protein kinase	✓	✓

Activity Summary

Kd 30 meas. best 8.1

IC50 7 meas. best 8.44

EC50 2 meas. best 6.82

Ki 2 meas. best 8.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.62	8.62	2.4	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.44	8.04	3.6	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.44	7.6267	3.6	3
Rho-associated protein kinase 1 CHEMBL3231	Kd	8.1	8.1	8.0	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	8.05	8.05	9.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.75	7.75	18.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Kd	7.55	7.55	28.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.55	7.55	28.0	1
Citron Rho-interacting kinase CHEMBL5579	Kd	7.48	7.48	33.0	1
Serine/threonine-protein kinase MRCK beta CHEMBL5052	Kd	7.47	7.47	34.0	1
Protein kinase C delta type CHEMBL2996	Kd	7.47	7.47	34.0	1
Serine/threonine-protein kinase SIK3 CHEMBL6149	Kd	7.15	7.15	71.0	1
Protein kinase C theta type CHEMBL3920	Kd	7.05	7.05	90.0	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	6.97	6.97	106.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	6.91	6.91	122.0	1
Citron Rho-interacting kinase CHEMBL5579	IC50	6.82	6.82	150.0	1
Rho-associated protein kinase 2 CHEMBL2973	EC50	6.82	6.82	150.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	6.75	6.75	179.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	Kd	6.6	6.6	253.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	Kd	6.47	6.47	340.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	6.24	6.24	572.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	6.12	6.12	762.0	1
Casein kinase I isoform alpha CHEMBL2793	Kd	6.12	6.12	766.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	6.11	6.11	782.0	1
Rho-associated protein kinase 1 CHEMBL3231	EC50	6.1	6.1	790.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	6.03	6.03	924.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	6.02	6.02	946.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	5.96	5.96	1103.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	5.87	5.87	1355.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	5.69	5.69	2030.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	5.56	5.56	2744.0	1
Protein kinase C alpha type CHEMBL299	Kd	5.49	5.49	3276.0	1
Protein kinase C beta type CHEMBL3045	Kd	5.22	5.22	6032.0	1
Unchecked CHEMBL612545	Kd	4.88	4.88	13148.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Kd	4.63	4.63	23245.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Kd	4.42	4.42	38457.0	1
Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285	Kd	4.3	4.3	50536.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	2.4	nM	8.62	Inhibition of ROCK2 (unknown origin)	33481605
Rho-associated protein kinase 1	IC50	=	3.6	nM	8.44	Inhibition of ROCK1 (unknown origin)	34388381
Rho-associated protein kinase 2	IC50	=	3.6	nM	8.44	Inhibition of ROCK2 (unknown origin)	34388381
Rho-associated protein kinase 2	IC50	=	3.6	nM	8.44	Inhibition of ROCK2 (unknown origin)	26486225
Rho-associated protein kinase 1	Kd	=	8.0	nM	8.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 2	Kd	=	9.0	nM	8.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity protein kinase CLK1	Kd	=	18.0	nM	7.75	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase N2	Kd	=	28.0	nM	7.55	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 1	Ki	=	28.0	nM	7.55	Inhibition of ROCK1 (unknown origin)	33481605
Rho-associated protein kinase 1	IC50	=	30.0	nM	7.52	Inhibition of ROCK1 assessed as ATP cunsumption	20434334
Citron Rho-interacting kinase	Kd	=	33.0	nM	7.48	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase MRCK beta	Kd	=	34.0	nM	7.47	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Protein kinase C delta type	Kd	=	34.0	nM	7.47	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 2	IC50	=	58.0	nM	7.24	Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay	24684843
Serine/threonine-protein kinase SIK3	Kd	=	71.0	nM	7.15	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Protein kinase C theta type	Kd	=	90.0	nM	7.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Uncharacterized protein FLJ45252	Kd	=	106.0	nM	6.97	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 1	IC50	=	120.0	nM	6.92	Inhibition of truncated ROCK-1 (unknown origin)	24684843
AP2-associated protein kinase 1	Kd	=	122.0	nM	6.91	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Citron Rho-interacting kinase	IC50	=	150.0	nM	6.82	Inhibition of human recombinant CITK kinase domain assessed as phosphorylation o...	38330278

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	5
24684843	10.1016/j.bmcl.2014.03.017	Rho-associated protein kinase 2	3
20434334	10.1016/j.bmcl.2010.04.020	Rho-associated protein kinase 1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
24684843	10.1016/j.bmcl.2014.03.017	Cynomolgus monkey	2
24684843	10.1016/j.bmcl.2014.03.017	No relevant target	1
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 3	1
29191878	10.1126/science.aan4368	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL1	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
38330278	10.1021/acs.jmedchem.3c01807	Citron Rho-interacting kinase	1
24684843	10.1016/j.bmcl.2014.03.017	ADMET	1
24684843	10.1016/j.bmcl.2014.03.017	Unchecked	1
24684843	10.1016/j.bmcl.2014.03.017	Rho-associated protein kinase 1	1
24684843	10.1016/j.bmcl.2014.03.017	Homo sapiens	1

Data from ChEMBL 36 via Core Engine