Compound Detail

CHEMBL4794825

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CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4794825
Phase	Preclinical
Structure Type	MOL
InChI Key	CIUGVTHIGIBJMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

5.08

ALogP

HBA

HBD

54.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	6.3	6.3	501.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.17	6.17	671.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	6.16	6.16	685.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.08	6.08	827.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.05	6.05	896.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	5.91	5.91	1227.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homeodomain-interacting protein kinase 2	IC50	=	501.0	nM	6.3	Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin...	33636538
Dual specificity protein kinase CLK1	IC50	=	671.0	nM	6.17	Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri...	33636538
Homeodomain-interacting protein kinase 1	IC50	=	685.0	nM	6.16	Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin...	33636538
Dual specificity protein kinase CLK2	IC50	=	827.0	nM	6.08	Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr...	33636538
Dual specificity protein kinase CLK4	IC50	=	896.0	nM	6.05	Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri...	33636538
Homeodomain-interacting protein kinase 3	IC50	=	1227.0	nM	5.91	Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin...	33636538

PubMed	DOI	Target Context	# Activities
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK1	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK2	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK3	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK4	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
33636538	10.1016/j.ejmech.2021.113299	Homeodomain-interacting protein kinase 1	1
33636538	10.1016/j.ejmech.2021.113299	Homeodomain-interacting protein kinase 2	1
33636538	10.1016/j.ejmech.2021.113299	Homeodomain-interacting protein kinase 3	1

Data from ChEMBL 36 via Core Engine