Compound Detail

CHEMBL3039513

DECERNOTINIB

🧪 Phase II

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🧪 Phase II

CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3039513
Name	DECERNOTINIB
Phase	Phase II
Structure Type	MOL
InChI Key	ASUGUQWIHMTFJL-QGZVFWFLSA-N

Known Names

Adelatinib Decernotinib VRT-831509 VX-509

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

392.4

MW (Da)

3.28

ALogP

HBA

HBD

95.6

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem	-tinib
USAN Year	2013

Extended Properties

Molecular Formula	C18H19F3N6O
MW	392.39
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.27

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Tyrosine-protein kinase JAK3 inhibitor	INHIBITOR	Tyrosine-protein kinase JAK3	✓	✓

Indications

Arthritis, Rheumatoid

Activity Summary

IC50 36 meas. best 8.92

Kd 32 meas. best 7.34

Ki 6 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.92	8.1083	1.2	6
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	8.6	8.6	2.5	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.96	7.96	11.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.96	7.6438	11.0	8
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	7.96	7.96	11.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.96	6.355	11.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.89	7.065	13.0	6
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.89	7.89	13.0	2
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	7.34	7.34	46.0	1
Unchecked CHEMBL612545	IC50	7.3	7.3	50.0	4
Tyrosine-protein kinase JAK3 CHEMBL5250	IC50	7.3	7.3	50.0	1
B cell CHEMBL5314312	IC50	7.3	7.3	50.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	7.24	7.24	58.0	1
DNA topoisomerase 2-alpha CHEMBL1806	Kd	7.19	7.19	64.0	1
Protein kinase C delta type CHEMBL2996	Kd	7.17	7.17	67.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	7.15	7.15	71.0	1
Hepatocyte growth factor receptor CHEMBL3717	Kd	7.03	7.03	94.0	1
Serine/threonine-protein kinase MRCK beta CHEMBL5052	Kd	6.94	6.94	116.0	1
Protein kinase C alpha type CHEMBL299	Kd	6.93	6.93	117.0	1
Cyclin-dependent kinase 17 CHEMBL5790	Kd	6.86	6.86	139.0	1
DNA topoisomerase 2-beta CHEMBL3396	Kd	6.83	6.83	148.0	1
Protein kinase C beta type CHEMBL3045	Kd	6.37	6.37	426.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Kd	6.25	6.25	561.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Kd	6.25	6.25	562.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.08	6.08	842.0	1
JAK3/JAK1 CHEMBL3038491	IC50	6.03	6.03	932.0	1
Serine/threonine-protein kinase 26 CHEMBL5941	Kd	5.95	5.95	1135.0	1
JAK1/TYK2 CHEMBL3301391	IC50	5.89	5.89	1290.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	5.73	5.73	1870.0	1
JAK1/JAK2/TYK2 CHEMBL3301390	IC50	5.73	5.73	1870.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	5.71	5.71	1961.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Kd	5.64	5.64	2310.0	1
HEL CHEMBL613888	IC50	5.59	5.59	2560.0	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	5.58	5.58	2644.0	1
EKC/KEOPS complex subunit TP53RK CHEMBL1938223	Kd	5.55	5.55	2830.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	5.49	5.49	3229.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	5.47	5.47	3407.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	5.37	5.37	4253.0	1
Mitogen-activated protein kinase kinase kinase 2 CHEMBL5914	Kd	5.35	5.35	4445.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	5.24	5.24	5754.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	5.15	5.15	7071.0	1
Serine/threonine-protein kinase TAO3 CHEMBL5701	Kd	5.1	5.1	7870.0	1
JAK2/TYK2 CHEMBL3301392	IC50	4.95	4.87	11200.0	2
Rho-associated protein kinase 1 CHEMBL3231	Kd	4.87	4.87	13462.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Kd	4.85	4.85	14254.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Kd	4.69	4.69	20301.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	Kd	4.3	4.3	49813.0	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	4.25	4.25	56066.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	1.2	nM	8.92	Inhibition of JAK3 (unknown origin) using poly(Glu)4Tyr as substrate assessed as...	24417533
Tyrosine-protein kinase JAK3	IC50	=	2.5	nM	8.6	Inhibition of JAK3 (unknown origin)	26351728
Tyrosine-protein kinase JAK3	Ki	=	2.5	nM	8.6	Inhibition of JAK3 (unknown origin)	24417533
Tyrosine-protein kinase JAK3	Ki	=	2.5	nM	8.6	Inhibition of JAK3 (unknown origin) assessed as dissociation constant in the pre...	32120325
Tyrosine-protein kinase JAK3	IC50	=	10.0	nM	8.0	Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph...	-
Tyrosine-protein kinase JAK3	IC50	=	10.0	nM	8.0	Biochemical Activity Assay: The assays were performed in 384-well, low volume mi...	-
Tyrosine-protein kinase JAK3	IC50	=	10.0	nM	8.0	Biochemical Activity Assay: The assays were performed in 384-well, low volume mi...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	11.0	nM	7.96	Inhibition of TYK2 (unknown origin) assessed as inhibition constant	32120325
Tyrosine-protein kinase JAK1	Ki	=	11.0	nM	7.96	Inhibition of JAK1 (unknown origin) assessed as inhibition constant	32120325
Tyrosine-protein kinase JAK1	IC50	=	11.0	nM	7.96	Inhibition of JAK1 (unknown origin)	26351728
Non-receptor tyrosine-protein kinase TYK2	IC50	=	11.0	nM	7.96	Inhibition of Tyk2 (unknown origin)	26351728
Tyrosine-protein kinase JAK1	IC50	=	11.0	nM	7.96	Inhibition of JAK1 (unknown origin)	24417533
Tyrosine-protein kinase JAK2	Ki	=	13.0	nM	7.89	Inhibition of JAK2 (unknown origin)	24417533
Tyrosine-protein kinase JAK2	Ki	=	13.0	nM	7.89	Inhibition of JAK2 (unknown origin) assessed as inhibition constant	32120325
Tyrosine-protein kinase JAK2	IC50	=	13.0	nM	7.89	Inhibition of JAK2 (unknown origin)	26351728
Tyrosine-protein kinase JAK1	IC50	=	13.2	nM	7.88	Inhibition of JAK1 (unknown origin) using poly(Glu)4Tyr as substrate assessed as...	24417533
Tyrosine-protein kinase JAK1	IC50	=	20.0	nM	7.7	Biochemical Activity Assay: The assays were performed in 384-well, low volume mi...	-
Tyrosine-protein kinase JAK1	IC50	=	20.0	nM	7.7	Biochemical Activity Assay: The assays were performed in 384-well, low volume mi...	-
Tyrosine-protein kinase JAK1	IC50	=	20.0	nM	7.7	Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph...	-
Tyrosine-protein kinase JAK2	IC50	=	24.0	nM	7.62	Inhibition of JAK2 (unknown origin) using poly(Glu)4Tyr as substrate assessed as...	24417533

Literature References

PubMed	DOI	Target Context	# Activities
24417533	10.1021/jm401490p	Tyrosine-protein kinase JAK2	4
29191878	10.1126/science.aan4368	Unchecked	4
32120325	10.1016/j.ejmech.2020.112155	Unchecked	4
33691794	10.1186/s13148-021-01037-1	A549	4
24417533	10.1021/jm401490p	Tyrosine-protein kinase JAK1	4
24417533	10.1021/jm401490p	Tyrosine-protein kinase JAK3	4
24417533	10.1021/jm401490p	Unchecked	3
31385704	10.1021/acs.jmedchem.9b00875	Cytochrome P450 3A4	3
26351728	10.1021/acs.jmedchem.5b01263	Unchecked	3
24417533	10.1021/jm401490p	JAK2/TYK2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
26351728	10.1021/acs.jmedchem.5b01263	Tyrosine-protein kinase JAK3	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
26351728	10.1021/acs.jmedchem.5b01263	Tyrosine-protein kinase JAK2	1
24417533	10.1021/jm401490p	JAK1/TYK2	1
26351728	10.1021/acs.jmedchem.5b01263	Non-receptor tyrosine-protein kinase TYK2	1
26258521	10.1021/acs.jmedchem.5b00710	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine