Compound Detail

CHEMBL4797564

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CNc1nc(NCc2ncccn2)c2c(-c3ccc4ncccc4c3)c[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797564
Phase	Preclinical
Structure Type	MOL
InChI Key	PMWVYONICYRLNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

382.4

MW (Da)

3.62

ALogP

HBA

HBD

104.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18N8
MW	382.43
Aromatic Rings	5
Heavy Atoms	29
NP-Likeness	-0.90

Activity Summary

Kd 5 meas. best 10.02

EC50 4 meas. best 8.15

IC50 4 meas. best 10.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	10.02	10.02	0.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	10.02	10.02	0.1	2
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	9.21	9.21	0.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	9.21	9.21	0.6	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.32	8.32	4.8	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	8.32	8.32	4.8	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	8.19	8.19	6.5	1
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	8.19	8.19	6.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.15	8.15	7.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	8.0	8.0	10.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	7.58	7.58	26.0	1
Unchecked CHEMBL612545	EC50	7.13	7.13	73.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK2	IC50	=	0.096	nM	10.02	Inhibition of human CLK2 administered orally	34519506
Dual specificity protein kinase CLK2	Kd	=	0.096	nM	10.02	Binding affinity to CLK2 (unknown origin) assessed as dissociation constant	35863237
Dual specificity protein kinase CLK2	Kd	=	0.096	nM	10.02	Binding affinity to CLK2 (unknown origin) assessed as dissociation constant	35872347
Dual specificity protein kinase CLK4	IC50	=	0.61	nM	9.21	Inhibition of human CLK4 administered orally	34519506
Dual specificity protein kinase CLK4	Kd	=	0.61	nM	9.21	Binding affinity to CLK4 (unknown origin) assessed as dissociation constant	35872347
Dual specificity protein kinase CLK1	IC50	=	4.8	nM	8.32	Inhibition of human CLK1 administered orally	34519506
Dual specificity protein kinase CLK1	Kd	=	4.8	nM	8.32	Binding affinity to CLK1 (unknown origin) assessed as dissociation constant	35872347
Dual specificity protein kinase CLK3	IC50	=	6.5	nM	8.19	Inhibition of human CLK3 administered orally	34519506
Dual specificity protein kinase CLK3	Kd	=	6.5	nM	8.19	Binding affinity to CLK3 (unknown origin) assessed as dissociation constant	35872347
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	7.0	nM	8.15	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity protein kinase CLK2	EC50	=	10.0	nM	8.0	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity protein kinase CLK3	EC50	=	26.0	nM	7.58	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	EC50	=	73.3	nM	7.13	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	Fibroblast	320
-	10.6019/CHEMBL5724801	HEK-293T	320
-	10.6019/CHEMBL5724801	U2OS	320
-	10.6019/CHEMBL5058564	HEK-293T	10
-	10.6019/CHEMBL5303304	HEK-293T	8
-	10.6019/CHEMBL5303304	U2OS	7
-	10.6019/CHEMBL5058564	U2OS	6
-	10.6019/CHEMBL5058564	Fibroblast	5
-	10.6019/CHEMBL5303304	Fibroblast	4
-	10.6019/CHEMBL5060014	Cyclin-dependent kinase 2	1
-	10.6019/CHEMBL5060014	Casein kinase I isoform delta	1
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5060014	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5060014	Transcription intermediary factor 1-alpha	1
35863237	10.1016/j.bmc.2022.116921	Dual specificity protein kinase CLK2	1
35872347	10.1016/j.bmc.2022.116914	Dual specificity protein kinase CLK1	1
-	10.6019/CHEMBL5060014	Aurora kinase A	1
35872347	10.1016/j.bmc.2022.116914	Dual specificity protein kinase CLK4	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK2	1

Data from ChEMBL 36 via Core Engine