Compound Detail

CHEMBL5289681

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CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5289681
Phase	Preclinical
Structure Type	MOL
InChI Key	OGPJOAYIAOEJAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

391.5

MW (Da)

3.94

ALogP

HBA

HBD

63.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H29N5O
MW	391.52
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.69

Activity Summary

EC50 50 meas. best 8.8

IC50 15 meas. best 8.22

Kd 3 meas. best 9.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	9.55	9.55	0.3	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	9.01	9.01	1.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.8	8.5914	1.6	21
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.22	8.16	6.0	2
Glycogen synthase kinase-3 beta CHEMBL262	Kd	8.21	8.21	6.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.01	7.915	9.7	2
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.82	7.45	15.0	2
Glycogen synthase kinase-3 beta CHEMBL262	EC50	7.62	7.44	24.0	21
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.62	7.62	23.8	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.34	7.34	45.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.67	6.67	215.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.42	6.42	380.5	1
Proto-oncogene Wnt-1 CHEMBL1255129	EC50	6.38	6.2975	420.0	8
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.17	6.17	682.8	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.99	5.99	1027.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.67	5.67	2118.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.61	5.61	2475.0	1
HT-22 CHEMBL614316	IC50	5.31	5.31	4900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	0.283	nM	9.55	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Dual specificity protein kinase CLK1	Kd	=	0.968	nM	9.01	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.6	nM	8.8	The screening assay for DYRK1A kinase activity: Each compound was dissolved in D...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.6	nM	8.8	The screening assay for DYRK1A kinase activity : Each compound was dissolved in ...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.6	nM	8.8	DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.6	nM	8.8	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.6	nM	8.8	Z-lyte Assay : The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-ly...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.5	nM	8.6	The screening assay for DYRK1A kinase activity : Each compound was dissolved in ...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.5	nM	8.6	The screening assay for DYRK1A kinase activity: Each compound was dissolved in D...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.5	nM	8.6	Z-lyte Assay : The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-ly...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.5	nM	8.6	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.5	nM	8.6	DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	Z-lyte Assay : The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-ly...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	The screening assay for DYRK1A kinase activity: Each compound was dissolved in D...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	Kinase Assay: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 wer...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	The screening assay for DYRK1A kinase activity : Each compound was dissolved in ...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.5	nM	8.46	DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.5	nM	8.46	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-

Literature References

PubMed	DOI	Target Context	# Activities
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	5
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	4
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	4
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	3
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	2
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1

Data from ChEMBL 36 via Core Engine