Compound Detail

CHEMBL4083249

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C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4083249
Phase	Preclinical
Structure Type	MOL
InChI Key	BHKVSOQUPYXVRZ-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

5.54

ALogP

HBA

HBD

69.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.7	8.7	2.0	2
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.1	8.1	8.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	8.1	6.675	8.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.51	7.51	31.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.86	6.86	138.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.16	6.16	690.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	5.84	5.84	1430.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.8	5.8	1594.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	2.0	nM	8.7	Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGS...	28692292
Dual specificity protein kinase CLK1	IC50	=	2.0	nM	8.7	Inhibition of human CLK1	34519506
Dual specificity protein kinase CLK4	IC50	=	8.0	nM	8.1	Inhibition of recombinant human CLK4 expressed in baculovirus infected Sf21 cell...	28692292
Dual specificity protein kinase CLK3	IC50	=	8.0	nM	8.1	Inhibition of human CLK3	34519506
Dual specificity protein kinase CLK2	IC50	=	31.0	nM	7.51	Inhibition of recombinant human CLK2 (144 to 498 residues) expressed in insect c...	28692292
Dual specificity protein kinase CLK2	IC50	=	31.0	nM	7.51	Inhibition of human CLK2	34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	138.0	nM	6.86	Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASP...	28692292
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	690.0	nM	6.16	Inhibition of human DYRK1B	28692292
Cyclin-dependent kinase 9	IC50	=	1430.0	nM	5.84	Inhibition of recombinant human CDK9 expressed in fall armyworm sf21 cells using...	28692292
Glycogen synthase kinase-3 beta	IC50	=	1594.0	nM	5.8	Inhibition of recombinant human GSK3beta expressed in fall armyworm sf21 cells u...	28692292
Dual specificity protein kinase CLK3	IC50	=	5590.0	nM	5.25	Inhibition of human CLK3	28692292

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5058564	HEK-293T	8
-	10.6019/CHEMBL5058564	U2OS	7
-	10.6019/CHEMBL5303304	Fibroblast	7
28692292	10.1021/acs.jmedchem.7b00665	SK-OV-3	6
28692292	10.1021/acs.jmedchem.7b00665	Unchecked	4
-	10.6019/CHEMBL5303304	U2OS	4
28692292	10.1021/acs.jmedchem.7b00665	Mus musculus	3
-	10.6019/CHEMBL5303304	HEK-293T	2
28692292	10.1021/acs.jmedchem.7b00665	Dual specificity protein kinase CLK1	2
28692292	10.1021/acs.jmedchem.7b00665	Epidermal growth factor receptor	1
28692292	10.1021/acs.jmedchem.7b00665	Mitogen-activated protein kinase 1	1
36580731	10.1016/j.ejmech.2022.115019	Unchecked	1
28692292	10.1021/acs.jmedchem.7b00665	Cyclin-dependent kinase 9	1
28692292	10.1021/acs.jmedchem.7b00665	Cyclin-dependent kinase 6	1
28692292	10.1021/acs.jmedchem.7b00665	Glycogen synthase kinase-3 beta	1
28692292	10.1021/acs.jmedchem.7b00665	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
28692292	10.1021/acs.jmedchem.7b00665	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
28692292	10.1021/acs.jmedchem.7b00665	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
28692292	10.1021/acs.jmedchem.7b00665	Tyrosine-protein kinase JAK2	1
28692292	10.1021/acs.jmedchem.7b00665	Dual specificity protein kinase CLK4	1

Data from ChEMBL 36 via Core Engine