Compound Detail

CHEMBL3991929

Cerdulatinib Hydrochloride

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CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3991929
Name	Cerdulatinib Hydrochloride
Phase	Preclinical
Structure Type	MOL
InChI Key	IYULGYKOHUAYCG-UHFFFAOYSA-N
Parent Compound	CHEMBL4116008
Active Moiety	CHEMBL4116008

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

445.6

MW (Da)

1.37

ALogP

HBA

HBD

133.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H28ClN7O3S
MW	482.01
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-1.95

Activity Summary

Kd 56 meas. best 9.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	9.15	9.15	0.7	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	9.1	9.1	0.8	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	9.0	9.0	1.0	1
Serine/threonine-protein kinase 26 CHEMBL5941	Kd	7.54	7.54	29.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	7.5	7.5	32.0	1
Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432	Kd	7.48	7.48	33.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Kd	7.21	7.21	62.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	7.11	7.11	78.0	1
Serine/threonine-protein kinase 4 CHEMBL4598	Kd	6.99	6.99	102.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	6.89	6.89	128.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	6.69	6.69	203.0	1
Serine/threonine-protein kinase LATS1 CHEMBL6167	Kd	6.58	6.58	261.0	1
Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285	Kd	6.54	6.54	285.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Kd	6.52	6.52	302.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Kd	6.52	6.52	299.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	6.51	6.51	308.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Kd	6.51	6.51	306.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	6.45	6.45	356.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Kd	6.36	6.36	440.0	1
Mitotic checkpoint serine/threonine-protein kinase BUB1 CHEMBL1772932	Kd	6.36	6.36	437.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	Kd	6.34	6.34	455.0	1
Mitogen-activated protein kinase kinase kinase 6 CHEMBL1163123	Kd	6.33	6.33	473.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	6.26	6.26	552.0	1
Serine/threonine-protein kinase ULK3 CHEMBL5047	Kd	6.18	6.18	655.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	6.18	6.18	656.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Kd	6.15	6.15	701.0	1
Mitogen-activated protein kinase kinase kinase 2 CHEMBL5914	Kd	6.13	6.13	747.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Kd	6.07	6.07	851.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	5.97	5.97	1059.0	1
Mitogen-activated protein kinase kinase kinase 3 CHEMBL5970	Kd	5.96	5.96	1089.0	1
Serine/threonine-protein kinase Nek3 CHEMBL5679	Kd	5.96	5.96	1105.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	5.92	5.92	1207.0	1
Unchecked CHEMBL612545	Kd	5.92	5.365	1201.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	5.91	5.91	1231.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Kd	5.89	5.89	1291.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	5.84	5.84	1430.0	1
Dual specificity mitogen-activated protein kinase kinase 3 CHEMBL2109	Kd	5.83	5.83	1480.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	5.82	5.82	1500.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	Kd	5.74	5.74	1811.0	1
5'-AMP-activated protein kinase subunit gamma-2 CHEMBL2453	Kd	5.71	5.71	1967.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	5.66	5.66	2174.0	1
Serine/threonine-protein kinase TAO2 CHEMBL1075195	Kd	5.65	5.65	2221.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	Kd	5.55	5.55	2818.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	5.51	5.51	3056.0	1
Eukaryotic translation initiation factor 2-alpha kinase 1 CHEMBL6029	Kd	5.43	5.43	3724.0	1
Aurora kinase B CHEMBL2185	Kd	5.42	5.42	3791.0	1
Protein kinase C delta type CHEMBL2996	Kd	5.42	5.42	3821.0	1
Bone morphogenetic protein receptor type-2 CHEMBL5467	Kd	5.31	5.31	4861.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Kd	5.23	5.23	5891.0	1
5'-AMP-activated protein kinase subunit gamma-1 CHEMBL2393	Kd	5.11	5.11	7776.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Uncharacterized protein FLJ45252	Kd	=	0.7	nM	9.15	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
BMP-2-inducible protein kinase	Kd	=	0.8	nM	9.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
AP2-associated protein kinase 1	Kd	=	1.0	nM	9.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase 26	Kd	=	29.0	nM	7.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Non-receptor tyrosine-protein kinase TYK2	Kd	=	32.0	nM	7.5	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase kinase 3	Kd	=	33.0	nM	7.48	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase 3	Kd	=	62.0	nM	7.21	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase JAK1	Kd	=	78.0	nM	7.11	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase 4	Kd	=	102.0	nM	6.99	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase SIK2	Kd	=	128.0	nM	6.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Platelet-derived growth factor receptor beta	Kd	=	203.0	nM	6.69	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase LATS1	Kd	=	261.0	nM	6.58	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase 5	Kd	=	285.0	nM	6.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase MARK2	Kd	=	302.0	nM	6.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase TBK1	Kd	=	299.0	nM	6.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 10	Kd	=	308.0	nM	6.51	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
MAP/microtubule affinity-regulating kinase 3	Kd	=	306.0	nM	6.51	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 8	Kd	=	356.0	nM	6.45	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase SYK	Kd	=	440.0	nM	6.36	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitotic checkpoint serine/threonine-protein kinase BUB1	Kd	=	437.0	nM	6.36	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	4
29191878	10.1126/science.aan4368	Activin receptor type-1	1
29191878	10.1126/science.aan4368	Mitogen-activated protein kinase kinase kinase 20	1
29191878	10.1126/science.aan4368	RAC-alpha serine/threonine-protein kinase	1
29191878	10.1126/science.aan4368	Adenylate kinase 2, mitochondrial	1
29191878	10.1126/science.aan4368	Beta-adrenergic receptor kinase 1	1
29191878	10.1126/science.aan4368	Uncharacterized aarF domain-containing protein kinase 5	1
29191878	10.1126/science.aan4368	Atypical kinase COQ8A, mitochondrial	1
29191878	10.1126/science.aan4368	AarF domain-containing protein kinase 1	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
29191878	10.1126/science.aan4368	Actin-related protein 3	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	Peroxisomal acyl-coenzyme A oxidase 1	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	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1

Data from ChEMBL 36 via Core Engine